CALCULATION OF MOLECULAR-G TENSORS - COMPARISON OF RAYLEIGH-SCHRODINGER AND HARTREE-FOCK PERTURBATION-THEORY

被引：3

作者：

ANGSTL, R ^{[1
]}

机构：

[1] UNIV BAYREUTH,BIMF,W-8580 BAYREUTH,GERMANY

来源：

CHEMICAL PHYSICS | 1990年 / 145卷 / 03期

关键词：

D O I：

10.1016/0301-0104(90)87050-L

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：

Molecular g tensors of eight aromatic hydrocarbons are calculated, both via standard Reyleigh-Schrödinger perturbation theory (RSPT) and via Hartree-Fock perturbation theory (HFPT) using the semi-empirical INDO scheme. A quantitative relationship between RSPT and HFPT is used to analyse the improvement by the new HFPT formula compared to a widely used approximate RSPT formula due to Stone. Possible further improvements are shortly discussed. © 1990.

引用

页码：413 / 426

页数：14

共 45 条

[1]

AMOS AT, 1964, J CHEM PHYS, V41, P1773

[2]

AMOS AT, 1968, J CHEM PHYS, V50, P2375

[3] CONTRIBUTION OF THE RELATIVISTIC MASS CORRECTION TO THE G TENSOR OF MOLECULES [J].