Atomic and molecular intracules for excited states

被引：19

作者：

Besley, NA ^{[1
]}

Gill, PMW ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 16期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.1690233

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：

Intracules in position space, momentum space and phase space have been calculated for low-lying excited states of the He atom, Be atom, formaldehyde and butadiene. The phase-space intracules (Wigner intracules) provide significantly more information than the position- and momentum-space intracules, particularly for the Be atom. Exchange effects are investigated through the differences between corresponding singlet and triplet states. (C) 2004 American Institute of Physics.

引用

页码：7290 / 7297

页数：8

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