脯氨酸分子构象的双空间分析  

Conformational processes in proline studied using dual space analysis

作　　者：王克栋[1,2] 王晨琛[2] 单旭[2] 陈向军[2] 

机构地区：[1]河南师范大学物理与信息工程学院,新乡453007 [2]中国科学技术大学近代物理系,合肥230026

出　　处：《原子与分子物理学报》2010年第5期807-812,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10734040);河南师范大学博士科研启动基金(525449)

摘　　要：本文主要讨论了脯氨酸分子最稳定的四种构象的束缚能谱和轨道电子动量分布.计算出的几何构型和偶极矩等分子特征与以前的实验和理论计算结果均很好的符合.双空间分析就是用基于B3LYP/TZVP密度泛函计算出的位置空间来研究其束缚能谱,用基于平面波近似下的动量空间来研究其价壳层轨道电子动量分布,并从构象之间的转换来解释不同构象轨道(HOMO:31a,NHOMO:30a和HOMO-2:29a)波函数差异.In this paper, binding energy spectra and orbital momentum distributions of the four most stable conformers of Proline are investigated. Molecular properties such as geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculations and the valence orbital momentum distributions based on the plane wave impulse approximation, this momentum distributions is compared to the distributions of electronic densities of the four conformers. In the valence space, the HOMO （31a）, NHOMO （30a） and orbital 29a are selected to study the conformational processes in Proline.

关 键 词：脯氨酸 构象 电子动量分布 偶极矩 

分 类 号：O561[理学—原子与分子物理]