High Temperature Spectrum for v3 Band of Carbon Dioxide

全部的内部分区和(尖端) 为 ~(12 ) 在温度被计算直到 6000 K C~(16 ) O_2。用计算分区函数，我们生产ν _ 的线紧张 ~(12 ) 的 3 乐队在几高温度的 C~(16 ) O_2。结果证明计算的线紧张在在直到 3000 K 的温度的 HITRAN 数据库的对那些的很好的同意，它在高温度为尖端和线紧张的计算提供强壮的支持。然后，计算被扩大推进高温度，和ν _ 的模仿的系列 ~(12 ) 的 3 乐队在 5000 和 6000 K 的 C~(16 ) O_2 被报导。

Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of γTiAl Under High Pressure

We investigate the structural and elastic properties of γ TiAl under high pressures using the norm-conservingpseudopotentials within the local density approximation(LDA)in the frame of density functional theory.The calculatedpressure dependence of the elastic constants is in excellent agreement with the experimental results.The elastic constantsand anisotropy as a function of applied pressure are presented.Through the quasi-harmonic Debye model,we alsoinvestigate the thermodynamic properties of γ TiAl.

Study on High-Temperature Spectra of Asymptotic Asymmetric-Top Molecule O_3

The line intensities of 001-000 transition of the asymptotic asymmetric-top 03 molecule at several tem- peratures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant.The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database with -0.61% at 296 K.The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and line intensity at high temperature.Then we extend the calculation to higher temperatures.The line intensities and simulated spectra of v_3 band of the asymptotic asymmetric-top O_3 molecule at 4000 and 5000 K are reported.The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.

Application of PCA and HCA to the Structure-activity Relationship(SAR) Study of Fluoroquinolones

Density functional theory （DFT） was used to calculate a set of molecular descri ptors （properties） for 14 fluoroquinolones with anti-B.fragilis activity. Principal component analysis （PCA） and hierarchical cluster analysis （HCA） were employed in order to reduce dimensionality and investigate which subset of variables should be more effective for classifying fluoroquinolones according to their an-B.fragilis activity degree. The PCA shows that the variables of ELUMO, AEHL, μ, Q2, Q3, Q5, Q6, QB, LogP, MR and MP are responsible for the separation between compounds with higher and lower anti-B.fragilis activities. The HCA results are similar to those obtained with PCA. By using the chemometric results, 4 synthetic compounds were analyzed through PCA and HCA, and 2 of them are proposed as active molecules against B.fragilis, which is consistent with the results of clinic experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with anti-B.fragilis activity.

Photoabsorption Spectra of Si_n and Si_nO (n ≤ 5)

相片吸收系列为 Si n 和 Si n O (n ≤ 5 ) 簇使用时间依赖者密度功能理论。我们的研究建议那 Si n 1 O 簇是比相应 Si n 簇。而且，实质的差别在精力区域在不同分子的吸收系列之中被观察(0 ~ 8 eV ) 。比较二个不同交换关联潜力，本地密度、概括坡度的近似，两计算光光谱介绍一样光谱特征。

The influence of isotope substitution of neon atom on the integral cross sections of rotational excitation in Ne-Na2 collisions

This paper applies the multiple ellipsoid model to the 16Ne （20Ne, 28Ne, 34Ne）-Na2 collision systems, and calcu- lates integral cross sections for rotational excitation at the incident energy of 190 meV. It can be seen that the accuracy of the integral cross sections can be improved by increasing the number of equipotential ellipsoid surfaces. Moreover, by analysing the differences of these integral cross sections, it obtains the change rules of the integral cross sections with the increase of rotational angular quantum number j＇, and with the change of the mass of isotope substitution neon atom. Finally, the contribution of different regions of the potential to inelastic cross sections for 20Ne-Na2 collision system is investigated at relative incident energy of 190 meV.

Theoretical study on 2s2p^6np Rydberg states of Cu^(19+)ion

We report on the calculations of transition wavelengths and weighted oscillator strengths for 2s22p^6 2s2p^6np （4 〈 n 〈 20） electric dipole （El） transitions of Cu^19＋ ion. The flexible atomic code （FAC） has been adopted for the calculations. Comparisons are made with the experimental data available, showing that the present results for 4 〈 n 〈 6 are more accurate than the previous calculated values. Furthermore, combining the quantum defect theory （QDT） with the transition energies of 2s^22p^62s2p^6np, the quantum defects for 2s2p^6np Rydberg series of Cu^19＋ ion are determined. In addition, the energies of any highly excited states （n 〉 20） for this series can be reliably predicted using the QDT and the given quantum defects. The ionization energies for Cu^19＋ and Cu^20＋ ions are also calculated and they excellently accord with previous experimental and calculated values.

Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C60 Fullerenes

The potential energies of H2 molecules with partially truncated and open cage C_(60) fullerenes,including C_(58),C_(55),C_(54)(I),C54(II)and C_(46),are investigated by means of the density functional theory method.The energy barrier for one H2 molecule(with two postures)entering into the nanocage decreases from 435.59(513.45)kcal/mol to 3.64(¡2.06)kcal/mol with the increase of the truncated pore.The grand canonical Monte Carlo simulations reveal that each nanocage can accommodate only one H_(2) molecule inside its cavity at both 77K and 298 K.All the other H2 molecules are adsorbed round the truncated pores outside the nanocages.Exceptionally,the truncated C_(46) can store 2.28wt%H2 molecules at 77 K.Therefore,the truncating part of the C60 molecule may be a novel idea to explore C_(60) fullerene as a hydrogen storage material.

Orbital responses to methyl sites in C_nH_(2n+2) (n=1-6)

Orbital responses to methyl sites in CnH2n＋2 （n = 1-6） are studied by B3LYP/TZVP based on the most stable geometries using the B3LYP/aug-cc-pVTZ method. Vertical ionization energies are produced using the SAOP/et-pVQZ model for the complete valence space. The highest occupied molecular orbital （HOMO） investigations indicate the p- electron profiles in methane, ethane, propane, and n-butane. By increasing the number of carbon-carbon bonds in lower momentum regions, the s, p-hybridized orbitals are built and display strong exchange and correlation interactions in lower momentum space （P 〈 0.50 a.u.）. Meanwhile, the relative intensities of the isomers in lower momentum space show the strong bonding number dependence of the carbon-carbon bonds, meaning that more electrons have contributed to orbital construction. The study of representative valence orbital momentum distribution further confirms that the structural changes lead to evident electronic rearrangement over the whole valence space. An analysis based on the isomers reveals that the valence orbitals are isomer-dependent and the valence ionization energy experiences an apparent shift in the inner valence space. However, such shifts are greatly reduced in the outer valence space. Meanwhile, the opposite energy shift trend is found in the intermediate valence space.

Quantitative Structure-activity Relationship of TIBO HIV-1 Inhibitors

Density functional theory （DFT） was used to calculate a set of molecular descriptors （properties） for 14 TIBO derivatives with anti-HIV activity. Principal component analysis （PCA） and hierarchical cluster analysis （HCA） were employed in order to reduce dimensionality and investigate which subset of variables should be more effective for classifying TIBO derivatives according to their degree of anti-HIV activity. The PCA showed that the EHOMO, μ, LogP, QA, QB and MR variables are responsible for the separation between compounds with higher and lower anti-HIV activity. The HCA results are similar to those obtained with PCA. By using the chemometric results, four synthetic compounds were analyzed through PCA and HCA and three of them are proposed as active molecules against HIV, which is consistent with the results of clinic experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new TIBO derivatives with anti-HIV activity. The model obtained showed not only statistical significance but also predictive ability.

焊后热处理对S30408/Q345R复合板焊接接头残余应力的影响

采用计算机模拟、X射线衍射法和盲孔法对焊后热处理前后的S30408/Q345R复合板焊接接头的残余应力分布进行了研究。数值模拟结果表明:随着焊接道次的增加,焊缝区的残余应力逐渐减小并趋于稳定,熔合线附近的残余应力逐渐增大,且高于其他位置的残余应力。结果表明:采用580℃保温2 h的热处理工艺,消除残余应力的作用有限。X射线衍射法及盲孔法所获得的焊缝残余应力值最大误差为23%;焊接接头残余应力实测值明显高于模拟值,焊缝及熔合线附近位置误差均较大,最大误差可达33%。