%0 Journal Article
%T Calculations of Optical Rotation from Density Functional Theory
%A Antonio Canal Neto
%A Francisco Elias Jorge
%A <br>Antǒnio
%A Canal
%A Neto
%A Francisco
%A Elias
%A Jorge
%J 中国物理快报
%D 2007
%I 
%X 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.
%K 31
%K 15
%K Ew
%K 33
%K 55
%K Ad<br>光学旋转
%K 密度函数
%K 频率
%K 分子
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=A6F1F92187EC7BB8CB8A1014B52F9F76&yid=A732AF04DDA03BB3&vid=B91E8C6D6FE990DB&iid=94C357A881DFC066&sid=86CBF6E43FA9E551&eid=B169842BD52221DD&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=0