POLARIZATION PROPAGATOR CALCULATION OF SPECTROSCOPIC PROPERTIES OF MOLECULES

被引：15

作者：

ODDERSHEDE, J ^{[1
]}

SABIN, JR ^{[1
]}

机构：

[1] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 39卷 / 03期

关键词：

D O I：

10.1002/qua.560390314

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：

We propose 10 desirable features or criteria for general purpose methods to be applied to the calculation of a range of spectroscopic properties. We discuss the second-order polarization propagator approximation (SOPPA) in light of these criteria by giving the actual computational expression used as well as a few numerical examples taken from the theory of NMR spectra (magnetic shieldings and spin-spin coupling constants). We demonstrate that SOPPA comes close to fulfilling these criteria.

引用

页码：371 / 386

页数：16

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