MRCI potential energy curves and analytical potential energy functions for the X^2∑^＋ and 2^∏ states of BO molecule

The potential energy curves （PECs） of BO molecule, including ∑^＋and ∏ symmetries with doublet spin multiplicities, are obtained employing multi-reference configuration interaction （MRCI） method and Dunning＇s correlation consistent basis sets. The analytical potential energy functions （APEFs） are fitted using the Murrell-Sorbie （MS） function and the least square method. Based on the PECs, the spectroscopic constants of the states have been determined and compared with the theoretical and experimental results available to affirm the accuracy and liability of the calculations. The root-mean-square （RMS） errors between the fitted results and the ab initio values are too little in comparison with the chemical accuracy （349.755 cm^-1）. It is shown that the present APEFs are accurate and can display the interaction between the atoms well. The present APEFs can be used to construct more complicated APEF or do some dynamic investigations.     

绕任意轴μ旋转φ对应的欧拉角的新求解公式

首先回顾了如何根据欧拉角得到转动操作的表示矩阵，然后应用余弦定理、简单的几何关系以及群的特征标理论得到了求解绕任意轴μ旋转φ对应的欧拉角的新公式，最后利用得到的公式求出了绕通过原点和（1，1，1）点的直线旋转2π／3的欧拉角，从而验证了所得公式的正确性。     

Fe_nO_m~+(n+m=4)团簇的构型、电子结构特征和磁性

采用二项式方案构建了FenOm+(n+m=4)团簇的大量可能初始结构.运用广义梯度近似(GGA)密度泛函理论中的PW91交换关联泛函对这些初始结构进行优化和频率分析,得到12个稳定的异构体.在此基础上计算和分析了它们的结合能、对称性、键长、磁矩,最高占据轨道与最低未占据轨道的能隙.发现Fe—O键在FenOm+(n+m=4)团簇的稳定中具有重要作用,团簇的总磁矩主要取决于铁原子的磁矩和各个原子磁矩排布情况.     

点群乘法表和对称操作规定间的关系

导出了C3v群在不同对称操作规定下的两个乘法表,说明点群的乘法表在不同规定下有不同形式;并以C3v群为例给出Cnv群中Cnm操作与Cnn-m操作共轭的一个直观的解释.     

组氨酸残基在芳基胺类N-乙酰基转移酶（NATs）乙酰化过程中有何作用？——量子化学研究

Arylamine N-acetyltransferases(NATs,EC 2.3.1.5)catalyze an acetyl group transfer from acetyl coenzyme A(AcCoA)to primary arylamines and play a very important role in the metabolism and bioactivation of drugs andcarcinogens.Experiments revealed that His-107 was likely the residues responsible for mediating acetyl transfer.The full catalytic mechanism of acetylation process has been examined by density functional theory.The results in-dicate that,if the acetyl group is directly transferred from the donor,p-nitrophenyl acetate,to the acceptor,cysteine,the high activation energy will be a great hindrance.These energies have dropped in a little range of 20—25 kJ/molwhen His-107 assisted the transfer process.However,when protonated His-107 mediated the reaction,the activa-tion energies have been dropped about 73—85 kJ/mol.Our calculations strongly supported an enzyme acetylationmechanism that experiences a thiolate-imidazolium pair,and verified the presumption from experiments.     

Na掺杂对C20H20分子的电子输运性质影响

利用第一性原理密度泛函理论和非平衡格林函数方法研究了Na@C₂₀H₂₀分子的电子输运性质. 计算结果显示它的I-V曲线在偏圧 V范围内表现出了较好的线性特性, 出现了明显的负微分电阻现象, 并得到其平衡电导为0.0101G₀. 通过与Li@C₂₀H₂₀分子对比分析, 发现掺杂Na不仅能提高C₂₀H₂₀分子的电子输运能力, 而且 关键词： 20H₂₀分子')" href="#">Na@C₂₀H₂₀分子 电子输运 负微分电阻     

NeNO分子光谱常数和非谐振力场的从头算研究

本文用从头算方法(B3LYP、MP2)计算了NeNO分子的光谱常数和非谐振力场.结果表明:在MP2方法下采用基组6-311G、6-311G(2df,2pd)计算的结果相对于实验和前人计算的结果优于B3LYP方法下采用基组cc-PVNZ(N=T,D,Q)计算的结果;重要的是这些计算结果对实验测量某些光谱数据(平衡转动常数、非谐常数等)有一定的预测作用.     

Theoretical study of the influence of intense femtosecond laser field on the evolution of the wave packet and the population of NaRb molecule

Employing the two-state model and the time-dependent wave packet method, we have investigated the influences of the parameters of the intense femtosecond laser field on the evolution of the wave packet, as well as the population of ground and double-minimum electronic states of the NaRb molecule. For the different laser wavelengths, the evolution of the wave packet of 6{ }^1\Sigma ^ + state with time and internuclear distance is different, and the different laser intensity brings different influences on the population of the electronic states of the NaRb molecule. One can control the evolutions of wave packet and the population in each state by varying the laser parameters appropriately, which will be a benefit for the light manipulation of atomic and molecular processes.     

Geometrical,energetic and electronic properties of Au_n-(C_3H_6O)_m complexes(n = 3,5,m≤n):A density functional theory study

<正>The interactions of acetone molecules with clusters of AU_3 and Au_5 are investigated by using a density functional theory(DFT) within a generalized gradient approximation(GGA).The geometries,adsorption energies and deformation electron density distributions are used to analyse these interactions.The present calculations show that more than one acetone molecule can be adsorbed onto small gold clusters,and this adsorption is different from that of single molecule absorption.The coordination number of the adsorption site on the gold cluster is the dominant factor responsible for the strength of the interactions.The effects of the Au-O bond lengths in the complexes on adsorption energies between Au clusters and acetone molecules are also examined.     

Si_6X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究（英文）

利用对称性组态相互作用理论(SAC-CI)和LANL2DZ基组研究Si_6X(X=Cu、Ag和Au)团簇的多激子产生(MEG).在团簇的MEG计算之前,基于密度泛函理论和全电子基组DZP-DKH,对团簇的几何结构进行优化并且经过频率分析确认团簇的能量稳定性.结果表明:多激子的主导成分是双激子,这些团簇的MEG都出现在可见光范围内,团簇的MEG强的部分在紫外线范围内,为利用MEG制备光俘获材料提供信息.