Calculations of Optical Rotation from Density Functional Theory

作     者：Antǒnio Canal Neto Francisco Elias Jorge 

作者机构：Departamento de Fisica Universidade Federal do Espírito Santo 29060-900 Vitória ES Brazil 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2007年第24卷第5期

页      面：1207-1209页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

主　　题：MOLECULAR WAVE-FUNCTIONS BASIS-SETS MP2 HF 

摘      要：Density function theory calculations of frequency-dependent optical rotations [α]ω for three rigid chiral molecules are reported. Calculations have been carried out at the sodium D line frequency, using the ADZP basis set and a wide variety of functionals. Gauge-invariant atomic orbitals are used to guarantee origin-independent values of [ω]D. In addition, study of geometry dependence of [ω]D is reported. Using the geometries optimized at the B3LYP/ADZP level, the mean absolute deviation of B3LYP/ADZP and experimental laiD values yields 60.1°/（dm g/cm^3）. According to our knowledge, this value has not been achieved until now with any other model.