Accurately known energy level structure of the A＇∑u＋b3 IIu complex of states from a recent global de-perturbation of these states has enabled additional assignments of 140 perturbation facilitated infrared-infrared...Accurately known energy level structure of the A＇∑u＋b3 IIu complex of states from a recent global de-perturbation of these states has enabled additional assignments of 140 perturbation facilitated infrared-infrared double resonance （PFIIDR） transitions to the 2^3△1g state from collisionally populated intermediate 1 ＋ A Eu levels. Together with the 221 previously observed 2^3△1g←A1∑u＋←X1∑g＋ Eu X Eg double resonance lines [J. Chem. Phys. 128, 204313 （2008）], molecular constants and the Rydberg-Klein-Rees potential energy curve of the 23△1g state have been recalculated （excluding 54 perturbed levels）. The centrifugal distortion constant has been determined and agrees well with the value calculated based on standard empirical formulas. The hyperfine structure of the 23△1g state, which has not resolved in our sub-Doppler excitation spectra of the 23△1g state, has been interpreted with a preliminary simulation.展开更多
The title compound, Cs 2[Mg(CO 3) 2(H 2O) 4], was synthesized by the dropwise addition of an aqueous solution of Mg(NO 3) 2 to a stirred aqueous Cs 2CO 3/CsHCO 3 solution. A colorless needle shaped crystal was formed ...The title compound, Cs 2[Mg(CO 3) 2(H 2O) 4], was synthesized by the dropwise addition of an aqueous solution of Mg(NO 3) 2 to a stirred aqueous Cs 2CO 3/CsHCO 3 solution. A colorless needle shaped crystal was formed by slow evaporation. The crystal structure was established on the basis of the single crystal X ray diffraction data. Cs 2[Mg(CO 3) 2(H 2O) 4] crystallized in the orthorhombic space group Pbca (No. 61) with a =0.658 4(1) nm, b =1.257 9(1) nm, c =1.301 3(1) nm, \{ V =1.077 8 nm 3, Z =4, D x=2.971 g·cm -3 , μ =69.20 cm -1 , F (000)=888, T =298 K, final R =0.029 and R w=0.024 for 1 037 observed reflections. The crystal consists of Cs + cations and the complex trans [Mg(CO 3) 2(H 2O) 4] 2- anions with each Mg atom coordinated by the six oxygens of two carbonate groups and four water molecules [ d (Mg_O)=0.203 6(4), 0.207 4(4), 0.213 4(4) nm]. The complex trans [Mg(CO 3) 2(H 2O) 4] 2- anions are arranged in a strongly compressed bcc pattern. A 3D network was formed through the intermolecular hydrogen bonds. The Cs + cations are located in cavities, each being surrounded by nine oxygens of five complex anions with d (Cs_O)=0.306 1-0.348 8 nm. The CO 2- 3 group reveals a lowering of D 3h symmetry due to site and coordination effects, but not any observable deviation from co planarity [ d (C_O)=0.127 2(6), 0.127 5(7) , 0.130 5(6) nm and O_C_O=119.6(5)°, 120.1(5)°, 120.4(5)°].展开更多
A new trithiocarbonato Mo complex(Et_4N)_2[(S_2)Mo2O_2(μ-S)_2(CS_3)]was obtained from a system containing MoO_4^(2-),S_x^(2-),and CS_2 and characterized by IR and X-ray structural analysis. The complex crystallizes i...A new trithiocarbonato Mo complex(Et_4N)_2[(S_2)Mo2O_2(μ-S)_2(CS_3)]was obtained from a system containing MoO_4^(2-),S_x^(2-),and CS_2 and characterized by IR and X-ray structural analysis. The complex crystallizes in the (?)onoclinic space group P2_1/c with a=9.539(3)(?), b=20.745(2)(?),c=15.452(2)(?),β=94.58(2)°,and Z=4.The structure was solved by direct and difference Fourier synthesis methods.Least squares refinement using 2910 reflections with I>3σ(I)converged to R=0.054.The CS_3^(2-) iigand in the complex chelates to Mo atom and values of the C-S bond distances in the CS_3^(2-) ligend indicate a substantial contribution of three resonance forms.展开更多
[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15c...[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .展开更多
The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF...The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF3(M=K,Cs)systems with molar ratios<1 were studied by in-situ Raman spectroscopy and molecular simulation.The results show that,in addition to AlF6^(3-),AlF5^(2-),and AlF4^-,the systems also contained Al2F-7^-.The characteristic bands in the Raman spectra belonging to Al2F-7^-were located at about 225 cm^-1,315 cm^-1,479 cm^-1,and 720 cm^-1.There are two possible structures of Al2F-7^-,which belong to the D3d and D3hpoint groups.Both of these structures are linear,and their single-point energies were found to differ by only 0.31 kcal/mol.展开更多
It is understood that the sparse signal recovery with a standard compressive sensing（CS） strategy requires the measurement matrix known as a priori. The measurement matrix is, however, often perturbed in a practical...It is understood that the sparse signal recovery with a standard compressive sensing（CS） strategy requires the measurement matrix known as a priori. The measurement matrix is, however, often perturbed in a practical application.In order to handle such a case, an optimization problem by exploiting the sparsity characteristics of both the perturbations and signals is formulated. An algorithm named as the sparse perturbation signal recovery algorithm（SPSRA） is then proposed to solve the formulated optimization problem. The analytical results show that our SPSRA can simultaneously recover the signal and perturbation vectors by an alternative iteration way, while the convergence of the SPSRA is also analytically given and guaranteed. Moreover, the support patterns of the sparse signal and structured perturbation shown are the same and can be exploited to improve the estimation accuracy and reduce the computation complexity of the algorithm. The numerical simulation results verify the effectiveness of analytical ones.展开更多
Coalitional skill games （CSGs） are a simple model of cooperation in an uncertain environment where each agent has a set of skills that are required to accomplish a variety of tasks and each task requires a set of sk...Coalitional skill games （CSGs） are a simple model of cooperation in an uncertain environment where each agent has a set of skills that are required to accomplish a variety of tasks and each task requires a set of skills to be completed, but each skill is very hard to be quantified and can only be qualitatively expressed. Thus far, many computational questions surrounding CSGs have been studied. However, to the best of our knowledge, the coalition structure generation problem （CSGP）, as a central issue of CSGs, is extremely challenging and has not been well solved. To this end, two different computational intelligence algorithms are herein evaluated： binary particle swarm optimization （BPSO） and binary differential evolution （BDE）. In particular, we develop the two stochastic search algorithms with two-dimensional binary encoding and corresponding heuristic for individual repairs. After that, we discuss some fundamental properties of the proposed heuristic. Finally, we compare the improved BPSO and BDE with the state-of-the-art algorithms for solving CSGP in CSGs. The experimental results show that our algorithms can find the same near optimal solutions with the existing approaches but take extremely short time, especially under the large problem size.展开更多
文摘Accurately known energy level structure of the A＇∑u＋b3 IIu complex of states from a recent global de-perturbation of these states has enabled additional assignments of 140 perturbation facilitated infrared-infrared double resonance （PFIIDR） transitions to the 2^3△1g state from collisionally populated intermediate 1 ＋ A Eu levels. Together with the 221 previously observed 2^3△1g←A1∑u＋←X1∑g＋ Eu X Eg double resonance lines [J. Chem. Phys. 128, 204313 （2008）], molecular constants and the Rydberg-Klein-Rees potential energy curve of the 23△1g state have been recalculated （excluding 54 perturbed levels）. The centrifugal distortion constant has been determined and agrees well with the value calculated based on standard empirical formulas. The hyperfine structure of the 23△1g state, which has not resolved in our sub-Doppler excitation spectra of the 23△1g state, has been interpreted with a preliminary simulation.
文摘The title compound, Cs 2[Mg(CO 3) 2(H 2O) 4], was synthesized by the dropwise addition of an aqueous solution of Mg(NO 3) 2 to a stirred aqueous Cs 2CO 3/CsHCO 3 solution. A colorless needle shaped crystal was formed by slow evaporation. The crystal structure was established on the basis of the single crystal X ray diffraction data. Cs 2[Mg(CO 3) 2(H 2O) 4] crystallized in the orthorhombic space group Pbca (No. 61) with a =0.658 4(1) nm, b =1.257 9(1) nm, c =1.301 3(1) nm, \{ V =1.077 8 nm 3, Z =4, D x=2.971 g·cm -3 , μ =69.20 cm -1 , F (000)=888, T =298 K, final R =0.029 and R w=0.024 for 1 037 observed reflections. The crystal consists of Cs + cations and the complex trans [Mg(CO 3) 2(H 2O) 4] 2- anions with each Mg atom coordinated by the six oxygens of two carbonate groups and four water molecules [ d (Mg_O)=0.203 6(4), 0.207 4(4), 0.213 4(4) nm]. The complex trans [Mg(CO 3) 2(H 2O) 4] 2- anions are arranged in a strongly compressed bcc pattern. A 3D network was formed through the intermolecular hydrogen bonds. The Cs + cations are located in cavities, each being surrounded by nine oxygens of five complex anions with d (Cs_O)=0.306 1-0.348 8 nm. The CO 2- 3 group reveals a lowering of D 3h symmetry due to site and coordination effects, but not any observable deviation from co planarity [ d (C_O)=0.127 2(6), 0.127 5(7) , 0.130 5(6) nm and O_C_O=119.6(5)°, 120.1(5)°, 120.4(5)°].
文摘A new trithiocarbonato Mo complex(Et_4N)_2[(S_2)Mo2O_2(μ-S)_2(CS_3)]was obtained from a system containing MoO_4^(2-),S_x^(2-),and CS_2 and characterized by IR and X-ray structural analysis. The complex crystallizes in the (?)onoclinic space group P2_1/c with a=9.539(3)(?), b=20.745(2)(?),c=15.452(2)(?),β=94.58(2)°,and Z=4.The structure was solved by direct and difference Fourier synthesis methods.Least squares refinement using 2910 reflections with I>3σ(I)converged to R=0.054.The CS_3^(2-) iigand in the complex chelates to Mo atom and values of the C-S bond distances in the CS_3^(2-) ligend indicate a substantial contribution of three resonance forms.
基金Project supported by the National Natural Science Foundation of China
文摘[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) .
基金the National Natural Science Foundation of China(grant no.51474060)the National Key R&D Program of China(grant no.2017 YFC0805100)+1 种基金the National Natural Science Foundation of Liaoning Province(China)(grant no.2019-MS-129)the Fundamental Research Funds for the Central Universities of China(grant no.N162502002).
文摘The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF3(M=K,Cs)systems with molar ratios<1 were studied by in-situ Raman spectroscopy and molecular simulation.The results show that,in addition to AlF6^(3-),AlF5^(2-),and AlF4^-,the systems also contained Al2F-7^-.The characteristic bands in the Raman spectra belonging to Al2F-7^-were located at about 225 cm^-1,315 cm^-1,479 cm^-1,and 720 cm^-1.There are two possible structures of Al2F-7^-,which belong to the D3d and D3hpoint groups.Both of these structures are linear,and their single-point energies were found to differ by only 0.31 kcal/mol.
基金supported by the National Natural Science Foundation of China(61171127)
文摘It is understood that the sparse signal recovery with a standard compressive sensing（CS） strategy requires the measurement matrix known as a priori. The measurement matrix is, however, often perturbed in a practical application.In order to handle such a case, an optimization problem by exploiting the sparsity characteristics of both the perturbations and signals is formulated. An algorithm named as the sparse perturbation signal recovery algorithm（SPSRA） is then proposed to solve the formulated optimization problem. The analytical results show that our SPSRA can simultaneously recover the signal and perturbation vectors by an alternative iteration way, while the convergence of the SPSRA is also analytically given and guaranteed. Moreover, the support patterns of the sparse signal and structured perturbation shown are the same and can be exploited to improve the estimation accuracy and reduce the computation complexity of the algorithm. The numerical simulation results verify the effectiveness of analytical ones.
基金This work was partially supported by the National Natural Science Foundation of China under Grant Nos. 61573125 and 61371155, and the Anhui Provincial Natural Science Foundation of China under Grant Nos. 1608085MF131, 1508085MF132, and 1508085QF129.
文摘Coalitional skill games （CSGs） are a simple model of cooperation in an uncertain environment where each agent has a set of skills that are required to accomplish a variety of tasks and each task requires a set of skills to be completed, but each skill is very hard to be quantified and can only be qualitatively expressed. Thus far, many computational questions surrounding CSGs have been studied. However, to the best of our knowledge, the coalition structure generation problem （CSGP）, as a central issue of CSGs, is extremely challenging and has not been well solved. To this end, two different computational intelligence algorithms are herein evaluated： binary particle swarm optimization （BPSO） and binary differential evolution （BDE）. In particular, we develop the two stochastic search algorithms with two-dimensional binary encoding and corresponding heuristic for individual repairs. After that, we discuss some fundamental properties of the proposed heuristic. Finally, we compare the improved BPSO and BDE with the state-of-the-art algorithms for solving CSGP in CSGs. The experimental results show that our algorithms can find the same near optimal solutions with the existing approaches but take extremely short time, especially under the large problem size.
