SEMIEMPIRICAL X-ALPHA CALCULATIONS IN THE VIBRONIC FRAMEWORK - C2H4+ AND H2O+ GEOMETRIES

被引：2

作者：

BARROW, WL

SAMBE, H

FELTON, RH

机构：

[1] School of Chemistry, Georgia Institute of Technology, Atlanta

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 68卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80094-9

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：

Linear electronic-vibrational coupling constants and equilibrium geometries of the 2B1, 2A1, and 2B2 states of H2O+ and the 2B3u and 2B3g states of C2H+4 are calculated with a semi-empirical Xα theory and compared to Hartree-Fock and experimental results. © 1979.

引用

页码：170 / 174

页数：5

共 31 条

[1]

BOTTER R, 1970, MOL PHOTOELECTRON SP

[2]

Cederbaum L.S., 1977, ADV CHEM PHYS, V36, P205, DOI [DOI 10.1002/9780470142554.ch4, 10.1002/9780470142554.ch4]

[3] MANY-BODY APPROACH TO VIBRATIONAL STRUCTURE IN MOLECULAR ELECTRONIC-SPECTRA .1. THEORY [J].