TRANSITION-MOMENT CLOSURE TESTS FOR ETHYLENE

被引：6

作者：

MARTIN, RL

MCMURCHIE, LE

DAVIDSON, ER

机构：

[1] Chemistry Department, University of Washington, Seattle, Washington

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1978年 / 13卷 / 02期

关键词：

D O I：

10.1002/qua.560130202

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：

The completeness of a basis set for ethylene is examined relative to its ability to describe transition moments. The double zeta (Dunning contraction) plus polarization plus Rydberg Cartesian Gaussian set does much better for length than for velocity moments. An attempt is made to interpret the transition moment sums for the occupied orbitals. Copyright © 1978 John Wiley & Sons, Inc.

引用

页码：161 / 168

页数：8

共 7 条

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DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (07) : 2959 - 2971

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