RANDOM-PHASE-APPROXIMATION CALCULATIONS OF K-EDGE ROTATIONAL STRENGTHS OF CHIRAL MOLECULES - PROPYLENE-OXIDE

被引：23

作者：

ALAGNA, L

DIFONZO, S

PROSPERI, T

TURCHINI, S

LAZERETTI, P

MALAGOLI, M

ZANASI, R

NATOLI, CR

STEPHENS, PJ

机构：

[1] INFN,LAB NAZL FRASCATI,I-00044 FRASCATI,ITALY

[2] UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089

[3] UNIV MODENA,DIPARTIMENTO CHIM,I-41100 MODENA,ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 223卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00485-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Rotational strengths of the core electron excitations of the chiral molecule propylene oxide are calculated using the random phase approximation (RPA). As expected, the predicted values are small but still in the realm of experimental detectability, having dissymmetry factors g of the order of 10(-3). The quality of RPA calculations for core excitations using the 6-31 Gpol basis set is assessed via the comparison of calculated excitation energies and oscillator strengths with experimental and theoretical results for reference molecules.

引用

页码：402 / 410

页数：9

共 30 条

[1] RPA CALCULATIONS AND ANALYSIS OF THE ELECTRONIC STATES OF CYCLOPROPANE AND OF THE CHIROPTICAL PROPERTIES OF ITS METHYL-DERIVATIVES [J].