Aluminum is the primary structural material in nuclear engineering,and its cross section induced by 14-MeV neutrons is of great significance.To address the issue of insufficient accuracy for the^(27)Al(n,2n)^(26)Al re...Aluminum is the primary structural material in nuclear engineering,and its cross section induced by 14-MeV neutrons is of great significance.To address the issue of insufficient accuracy for the^(27)Al(n,2n)^(26)Al reaction cross section,the activation method and accelerator mass spectrometry(AMS)technique were used to determine the^(27)Al(n,2n)^(26)Al cross section,which could be used as a D-T plasma ion temperature monitor in fusion reactors.At the China Academy of Engineering Physics,neutron activation was performed using a K-400 neutron generator produced by the T(d,n)4He reaction.The^(26)Al∕^(27)Al isotope ratios were measured using the newly installed GYIG 1 MV AMS at the Institute of Geochemistry,Chinese Academy of Sciences.The neutron flux was monitored by measuring the activity of 92mNb produced by the 93Nb(n,2n)92mNb reaction.The measured results were compared with available data in the experimental nuclear reaction database,and the measured values showed a reasonable degree of consistency with partially available literature data.The newly acquired cross-sectional data at 12 neutron energy points through systematic measurements clarified the divergence,which has two different growth trends from the existing experimental values.The obtained results are also compared with the corresponding evaluated database,and the newly calculated excitation functions with TALYS−1.95 and EMPIRE−3.2 codes,the agreement with CENDL−3.2,TENDL-2021 and EMPIRE−3.2 results are generally acceptable.A substantial improvement in the knowledge of the^(27)Al(n,2n)^(26)Al reaction excitation function was obtained in the present work,which will lay the foundation for the diagnosis of the fusion ion temperature,testing of the nuclear physics model,evaluation of nuclear data,etc.展开更多
In this study,measurements of the^(128)Te(n,2n)^(127m,g)Te reaction cross sections and the computation of the isomeric cross section ratio were performed around the neutron energy of 13−15 MeV.We used aγ-ray spectrom...In this study,measurements of the^(128)Te(n,2n)^(127m,g)Te reaction cross sections and the computation of the isomeric cross section ratio were performed around the neutron energy of 13−15 MeV.We used aγ-ray spectrometric technique to conduct the measurements.The neutron energy was produced by the^(3)H(d,n)^(4)He reaction.For the^(128)Te(n,2n)^(127m,g)Te reaction,the excited state,ground state,total cross section,and isomeric cross section ratio were determined using the TALYS-1.96 code,a theoretical nuclear model that allows for variations in density options.The initial experimental data,assessed nuclear data,and theoretical calculations based on the TALYS-1.96 algorithm were compared with the measurement results.The new data produced by this study are essential for validating nuclear models and establishing parameters for nuclear reactions.展开更多
In this study, the activation cross-sections were measured for ^(232)Th(n,2n)^(231)Th reactions at neutron energies of 14.1 and 14.8 MeV, which were produced by a neutron generator through a T(d,n)~4He reaction. Induc...In this study, the activation cross-sections were measured for ^(232)Th(n,2n)^(231)Th reactions at neutron energies of 14.1 and 14.8 MeV, which were produced by a neutron generator through a T(d,n)~4He reaction. Induced gamma-ray activities were measured using a low background gamma ray spectrometer equipped with a high resolution HPGe detector. In the cross-section calculations, corrections were made regarding the effects of gamma-ray attenuation, dead-time, fluctuation of the neutron flux, and low energy neutrons. The measured cross-sections were compared with the literature data, evaluation data(ENDF-B/VII.1, JENDL-4.0 and CENDL-3.1), and the results of the model calculation(TALYS1.6).展开更多
A lead-shielded HPGe detector and offlineγ-ray spectra of the residual product were used to measure the cross section(CS)and ratios of isomeric CS(σm/σg)in^(134)Xe(n,2n)^(133m),gXe reactions at different energies(1...A lead-shielded HPGe detector and offlineγ-ray spectra of the residual product were used to measure the cross section(CS)and ratios of isomeric CS(σm/σg)in^(134)Xe(n,2n)^(133m),gXe reactions at different energies(13.5 MeV,13.8 MeV,14.1 MeV,14.4 MeV,14.8 MeV)relative to the^(93)Nb(n,2n)^(92)mNb reaction CS.The target was high-purity natural Xe gas under high pressure.The T(d,n)4He reaction produces neutrons.TALYS code(version 1.95)for nuclear reactions was used for calculations,with default parameters and nuclear level density models.The uncertainties in the measured CS data were thoroughly analyzed using the covariance analysis method.The results were compared with theoretical values,evaluation data,and previous experimental findings.CS data of the 134Xe(n,2n)133mXe and 134Xe(n,2n)133gXe reactions and the corresponding isomeric CS ratios at 13.5 MeV,13.8 MeV,and 14.1 MeV neutron energies are reported for the first time.This research advances our knowledge of pre-equilibrium emission in the(n,2n)reaction channel by resolving inconsistencies in the Xe data.展开更多
Cross-sections of the(n,2n) reactions for neodymium(Nd) isotopes induced by 14 MeV neutrons were measured in this work by using the activation and relative methods. The measured cross-sections of the ^(150)Nd(n,2n)^(1...Cross-sections of the(n,2n) reactions for neodymium(Nd) isotopes induced by 14 MeV neutrons were measured in this work by using the activation and relative methods. The measured cross-sections of the ^(150)Nd(n,2n)^(149)Nd,^(148)Nd(n,2n)^(147)Nd, and ^(142)Nd(n,2 n)^(141)Nd reactions were 1854 ± 81, 1789 ± 119, and 1559 ± 98 mb, respectively, at a neutron energy of 14.2 ± 0.2 MeV,and 1485 ± 74, 1726 ± 85, and 1670 ± 119 mb, respectively, at 14.9 ± 0.2 MeV. The results were compared with the experimental values from the reported literature, with the evaluated data from the ENDF/B-VII.1, CENDL-3.1, and JENDL-4.0 libraries, and with the curves calculated by the Talys-1.8 code.展开更多
The publisher regrets that some misprints appeared in the formula for the correction factork on page 343.It is reprinted correctly as the following:k=n(1-e<sup>-λ(t<sub>1</sub>-t<sub>0</su...The publisher regrets that some misprints appeared in the formula for the correction factork on page 343.It is reprinted correctly as the following:k=n(1-e<sup>-λ(t<sub>1</sub>-t<sub>0</sub>)/n</sup>)/e<sup>λ(t<sub>1</sub>-t<sub>0</sub>)</sup>-1·(sum from i=1 to n N<sub>ai</sub>e<sup>iλ(l<sub>1</sub>-l<sub>0</sub>)/n</sup>)/sum from i=1 to n N<sub>ai</sub>展开更多
One of the great difficulties in understanding nitrogen plasma elementary processes is the lack of an available database of the cross-sections of electron-impact excitations and radiations. Ab initio calculations of v...One of the great difficulties in understanding nitrogen plasma elementary processes is the lack of an available database of the cross-sections of electron-impact excitations and radiations. Ab initio calculations of vibrational excitation cross sections for electron collisions with nitrogen molecules in low-lying states using similarity function approach, such as a-a', a-w, B-B' and B-W transition systems, are reported here for the first time. In the meantime, the average excitation energies of neighboring levels of these systems have been calculated. In order to obtain the cross sections, accurate spectroscopic constants and transition dipole moments have been investigated. Potential energy curves and other electronic transition dipole moments for the low-lying states of N2 have been re-evaluated using complete active space self-consistent field (CASSCF) approach with aug-cc-pVqZ basis set. The calculated cross-sections could provide a database for studying the elementary processes and the properties in N2 plasma.展开更多
In this work, new cross section formulae for (n, p) and (n, d) reactions of He-3 have been investigated as a function of incident neutron energy. The new Empirical formulae were produced by using the least squares met...In this work, new cross section formulae for (n, p) and (n, d) reactions of He-3 have been investigated as a function of incident neutron energy. The new Empirical formulae were produced by using the least squares method to the experimental cross sections data, which were taken from Experimental Nuclear Reaction Data EXFOR Database Version of 2021. Several functions were examined to choose the best one that fits the data. Statistical hypothesis testing was used to insure how well the suggested equations fit the set of data. Two statistical indicators were used for each case for goodness-of-fit. Very high compatibility was found between the empirical values and the experimental data for both reactions.展开更多
The (n,2n) cross- section for <sup>23</sup>Na have been measured by the activation method in the energy range of E<sub>n</sub>=13.3—18.5 MeV. Monoenergetic neutrons were obtained from T(d,n...The (n,2n) cross- section for <sup>23</sup>Na have been measured by the activation method in the energy range of E<sub>n</sub>=13.3—18.5 MeV. Monoenergetic neutrons were obtained from T(d,n) <sup>4</sup>He reaction at E<sub>d</sub>=2.3 MeV. The induced specific activities were detected by a coincidence counting setup. For comparison, the other measured, evaluated and calculated data from E<sub>n</sub>=12—20 MeV are also given.展开更多
On the basis of Hauser-Feshbach theory and some approximations,parametrized formulae of isomeric cross section ratio including two adjustableparameters for(n,t)reaction at 14.6MeV are derived.By fitting these formulae...On the basis of Hauser-Feshbach theory and some approximations,parametrized formulae of isomeric cross section ratio including two adjustableparameters for(n,t)reaction at 14.6MeV are derived.By fitting these formulae to theavailable measured data,parameters are obtained and the systematic behaviour of theisomeric cross section ratio are studied.The isomeric cross section ratio predicted by thepresent work is in good agreement with the limited measured data.展开更多
Quasi-classical trajectory theory is used to study the reaction of O(3p) with H2 (D2) based on the ground 3A″ potential energy surface (PES). The reaction cross section of the reaction O+H2→+OH+H is in exce...Quasi-classical trajectory theory is used to study the reaction of O(3p) with H2 (D2) based on the ground 3A″ potential energy surface (PES). The reaction cross section of the reaction O+H2→+OH+H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters (P2(j′. k)) and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.展开更多
The (e, 2e) triple differential cross sections (TDCSs) of Ar (3s) are calculated by using distorted-wave Born approx- imation under coplanar asymmetric geometry. The incident electron energy is 113.5 eV, and the...The (e, 2e) triple differential cross sections (TDCSs) of Ar (3s) are calculated by using distorted-wave Born approx- imation under coplanar asymmetric geometry. The incident electron energy is 113.5 eV, and the scattering electron angle 01 is -15~. The ejected electron energy is set at 10 eV, 7.5 eV, 5 eV, and 2 eV, respectively. The polarization effects have been discussed and the polarization potential Vpol changing from a second-order to a fourth-order term has been analyzed. Our calculated TDCSs have been compared with reported experimental and theoretical results, and the calculated TDCSs of polarization potential up to the fourth order could give a good fit with experimental results in the binary region, but fail to predict the correct recoil-to-binary ratio in most cases.展开更多
We perform a research of the influence of atomic electrons correlation to some characteristics of the (e,2e) process on helium. The Hilleraas type J-matrix approach was used for numerical calculations.
We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product...We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.展开更多
The N(2D) + HD (v = 0, j = 0) reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. (Li Y, Yuan J, Chen M, Ma ...The N(2D) + HD (v = 0, j = 0) reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. (Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686). The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH + D and ND + H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.展开更多
Quantum state-to-state dynamics of the N(4S) + H-2(X1+Σ) → NH(X3Σ) + H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al.(2011 J. Chem. Phys. 135 104314). The time-dep...Quantum state-to-state dynamics of the N(4S) + H-2(X1+Σ) → NH(X3Σ) + H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al.(2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.展开更多
The calculation methods of production cross sections of γ-rays for thermal-neutron captures are briefly presented. The check of intensity balance is made. The examples are given to illustrate its application.
Six N-alkyl-4'-methyl-1,1'-biphenyl-2-sulfonamides were synthesized facilely and efficiently from low cost and readily available benzenesulfonyl chloride and C1-C4 fatty amines via linking DoM reaction with Suzuki r...Six N-alkyl-4'-methyl-1,1'-biphenyl-2-sulfonamides were synthesized facilely and efficiently from low cost and readily available benzenesulfonyl chloride and C1-C4 fatty amines via linking DoM reaction with Suzuki reaction.The structures of the new compounds synthesized were confirmed by elemental analysis,IR,1H NMR and MS.This new method makes a feature of low cost and readily available starting material,fewer steps,mild condition,easiness to operate and higher yield.展开更多
基金the Open Project of Guangxi Key Laboratory of Nuclear Physics and Nuclear Technology(NLK 2022-04)the Central Government Guidance Funds for Local Scientific and Technological Development,China(No.Guike,ZY22096024)+1 种基金the National Natural Science Foundation of China(12065003)Guangxi Key R&D Project(2023AB07029).
文摘Aluminum is the primary structural material in nuclear engineering,and its cross section induced by 14-MeV neutrons is of great significance.To address the issue of insufficient accuracy for the^(27)Al(n,2n)^(26)Al reaction cross section,the activation method and accelerator mass spectrometry(AMS)technique were used to determine the^(27)Al(n,2n)^(26)Al cross section,which could be used as a D-T plasma ion temperature monitor in fusion reactors.At the China Academy of Engineering Physics,neutron activation was performed using a K-400 neutron generator produced by the T(d,n)4He reaction.The^(26)Al∕^(27)Al isotope ratios were measured using the newly installed GYIG 1 MV AMS at the Institute of Geochemistry,Chinese Academy of Sciences.The neutron flux was monitored by measuring the activity of 92mNb produced by the 93Nb(n,2n)92mNb reaction.The measured results were compared with available data in the experimental nuclear reaction database,and the measured values showed a reasonable degree of consistency with partially available literature data.The newly acquired cross-sectional data at 12 neutron energy points through systematic measurements clarified the divergence,which has two different growth trends from the existing experimental values.The obtained results are also compared with the corresponding evaluated database,and the newly calculated excitation functions with TALYS−1.95 and EMPIRE−3.2 codes,the agreement with CENDL−3.2,TENDL-2021 and EMPIRE−3.2 results are generally acceptable.A substantial improvement in the knowledge of the^(27)Al(n,2n)^(26)Al reaction excitation function was obtained in the present work,which will lay the foundation for the diagnosis of the fusion ion temperature,testing of the nuclear physics model,evaluation of nuclear data,etc.
基金Supported by the National Natural Science Foundation of China(12165006,12375295)。
文摘In this study,measurements of the^(128)Te(n,2n)^(127m,g)Te reaction cross sections and the computation of the isomeric cross section ratio were performed around the neutron energy of 13−15 MeV.We used aγ-ray spectrometric technique to conduct the measurements.The neutron energy was produced by the^(3)H(d,n)^(4)He reaction.For the^(128)Te(n,2n)^(127m,g)Te reaction,the excited state,ground state,total cross section,and isomeric cross section ratio were determined using the TALYS-1.96 code,a theoretical nuclear model that allows for variations in density options.The initial experimental data,assessed nuclear data,and theoretical calculations based on the TALYS-1.96 algorithm were compared with the measurement results.The new data produced by this study are essential for validating nuclear models and establishing parameters for nuclear reactions.
基金Supported by National Natural Science Foundation of China(No.11205076)
文摘In this study, the activation cross-sections were measured for ^(232)Th(n,2n)^(231)Th reactions at neutron energies of 14.1 and 14.8 MeV, which were produced by a neutron generator through a T(d,n)~4He reaction. Induced gamma-ray activities were measured using a low background gamma ray spectrometer equipped with a high resolution HPGe detector. In the cross-section calculations, corrections were made regarding the effects of gamma-ray attenuation, dead-time, fluctuation of the neutron flux, and low energy neutrons. The measured cross-sections were compared with the literature data, evaluation data(ENDF-B/VII.1, JENDL-4.0 and CENDL-3.1), and the results of the model calculation(TALYS1.6).
基金supported by the National Natural science Foundation of China(Nos.11875016,12165006).
文摘A lead-shielded HPGe detector and offlineγ-ray spectra of the residual product were used to measure the cross section(CS)and ratios of isomeric CS(σm/σg)in^(134)Xe(n,2n)^(133m),gXe reactions at different energies(13.5 MeV,13.8 MeV,14.1 MeV,14.4 MeV,14.8 MeV)relative to the^(93)Nb(n,2n)^(92)mNb reaction CS.The target was high-purity natural Xe gas under high pressure.The T(d,n)4He reaction produces neutrons.TALYS code(version 1.95)for nuclear reactions was used for calculations,with default parameters and nuclear level density models.The uncertainties in the measured CS data were thoroughly analyzed using the covariance analysis method.The results were compared with theoretical values,evaluation data,and previous experimental findings.CS data of the 134Xe(n,2n)133mXe and 134Xe(n,2n)133gXe reactions and the corresponding isomeric CS ratios at 13.5 MeV,13.8 MeV,and 14.1 MeV neutron energies are reported for the first time.This research advances our knowledge of pre-equilibrium emission in the(n,2n)reaction channel by resolving inconsistencies in the Xe data.
文摘Cross-sections of the(n,2n) reactions for neodymium(Nd) isotopes induced by 14 MeV neutrons were measured in this work by using the activation and relative methods. The measured cross-sections of the ^(150)Nd(n,2n)^(149)Nd,^(148)Nd(n,2n)^(147)Nd, and ^(142)Nd(n,2 n)^(141)Nd reactions were 1854 ± 81, 1789 ± 119, and 1559 ± 98 mb, respectively, at a neutron energy of 14.2 ± 0.2 MeV,and 1485 ± 74, 1726 ± 85, and 1670 ± 119 mb, respectively, at 14.9 ± 0.2 MeV. The results were compared with the experimental values from the reported literature, with the evaluated data from the ENDF/B-VII.1, CENDL-3.1, and JENDL-4.0 libraries, and with the curves calculated by the Talys-1.8 code.
文摘The publisher regrets that some misprints appeared in the formula for the correction factork on page 343.It is reprinted correctly as the following:k=n(1-e<sup>-λ(t<sub>1</sub>-t<sub>0</sub>)/n</sup>)/e<sup>λ(t<sub>1</sub>-t<sub>0</sub>)</sup>-1·(sum from i=1 to n N<sub>ai</sub>e<sup>iλ(l<sub>1</sub>-l<sub>0</sub>)/n</sup>)/sum from i=1 to n N<sub>ai</sub>
基金supported by National Natural Science Foundation of China(Nos.11175035,10875023)the National Magnetic Confinement Fusion Science Program of China(No.2013GB109005)+1 种基金Chinesisch-Deutsches Forschungsprojekt(GZ768)the Fundamental Research Fundsfor the Central Universities of China(No.DUT12ZD(G)01)
文摘One of the great difficulties in understanding nitrogen plasma elementary processes is the lack of an available database of the cross-sections of electron-impact excitations and radiations. Ab initio calculations of vibrational excitation cross sections for electron collisions with nitrogen molecules in low-lying states using similarity function approach, such as a-a', a-w, B-B' and B-W transition systems, are reported here for the first time. In the meantime, the average excitation energies of neighboring levels of these systems have been calculated. In order to obtain the cross sections, accurate spectroscopic constants and transition dipole moments have been investigated. Potential energy curves and other electronic transition dipole moments for the low-lying states of N2 have been re-evaluated using complete active space self-consistent field (CASSCF) approach with aug-cc-pVqZ basis set. The calculated cross-sections could provide a database for studying the elementary processes and the properties in N2 plasma.
文摘In this work, new cross section formulae for (n, p) and (n, d) reactions of He-3 have been investigated as a function of incident neutron energy. The new Empirical formulae were produced by using the least squares method to the experimental cross sections data, which were taken from Experimental Nuclear Reaction Data EXFOR Database Version of 2021. Several functions were examined to choose the best one that fits the data. Statistical hypothesis testing was used to insure how well the suggested equations fit the set of data. Two statistical indicators were used for each case for goodness-of-fit. Very high compatibility was found between the empirical values and the experimental data for both reactions.
文摘The (n,2n) cross- section for <sup>23</sup>Na have been measured by the activation method in the energy range of E<sub>n</sub>=13.3—18.5 MeV. Monoenergetic neutrons were obtained from T(d,n) <sup>4</sup>He reaction at E<sub>d</sub>=2.3 MeV. The induced specific activities were detected by a coincidence counting setup. For comparison, the other measured, evaluated and calculated data from E<sub>n</sub>=12—20 MeV are also given.
文摘On the basis of Hauser-Feshbach theory and some approximations,parametrized formulae of isomeric cross section ratio including two adjustableparameters for(n,t)reaction at 14.6MeV are derived.By fitting these formulae to theavailable measured data,parameters are obtained and the systematic behaviour of theisomeric cross section ratio are studied.The isomeric cross section ratio predicted by thepresent work is in good agreement with the limited measured data.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.60977063 and 10574039)the Innovation Scientists and Technicians Troop Construction Projects of Henan Province of China (Grant No.084100510011)
文摘Quasi-classical trajectory theory is used to study the reaction of O(3p) with H2 (D2) based on the ground 3A″ potential energy surface (PES). The reaction cross section of the reaction O+H2→+OH+H is in excellent agreement with the previous result. Vector correlations, product rotational alignment parameters (P2(j′. k)) and several polarizeddependent differential cross sections are further calculated for the reaction. The product polarization distribution exhibits different characteristics that can be ascribed to different motion paths on the PES, arising from various collision energies or mass factors.
基金supported by the Fundamental Research Funds for the Central Universities of China(Grant Nos.13CX02019A and 13CX05017A)
文摘The (e, 2e) triple differential cross sections (TDCSs) of Ar (3s) are calculated by using distorted-wave Born approx- imation under coplanar asymmetric geometry. The incident electron energy is 113.5 eV, and the scattering electron angle 01 is -15~. The ejected electron energy is set at 10 eV, 7.5 eV, 5 eV, and 2 eV, respectively. The polarization effects have been discussed and the polarization potential Vpol changing from a second-order to a fourth-order term has been analyzed. Our calculated TDCSs have been compared with reported experimental and theoretical results, and the calculated TDCSs of polarization potential up to the fourth order could give a good fit with experimental results in the binary region, but fail to predict the correct recoil-to-binary ratio in most cases.
文摘We perform a research of the influence of atomic electrons correlation to some characteristics of the (e,2e) process on helium. The Hilleraas type J-matrix approach was used for numerical calculations.
基金National Natural Science Foundation of China(Grant No.11674198)the Taishan Scholar Project of Shandong Province,China(Grant No.ts201511025)the Science Fund from the Shandong Provincial Laboratory of Biophysics.
文摘We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.
文摘The N(2D) + HD (v = 0, j = 0) reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. (Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686). The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH + D and ND + H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.
基金supported by the National Natural Science Foundation of China(Grant No.11074151)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2014AM022)
文摘Quantum state-to-state dynamics of the N(4S) + H-2(X1+Σ) → NH(X3Σ) + H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al.(2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.
文摘The calculation methods of production cross sections of γ-rays for thermal-neutron captures are briefly presented. The check of intensity balance is made. The examples are given to illustrate its application.
文摘Six N-alkyl-4'-methyl-1,1'-biphenyl-2-sulfonamides were synthesized facilely and efficiently from low cost and readily available benzenesulfonyl chloride and C1-C4 fatty amines via linking DoM reaction with Suzuki reaction.The structures of the new compounds synthesized were confirmed by elemental analysis,IR,1H NMR and MS.This new method makes a feature of low cost and readily available starting material,fewer steps,mild condition,easiness to operate and higher yield.