The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4

被引：21

作者：

Bauschlicher, CW ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 11期

关键词：

D O I：

10.1021/jp992077j

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 one-electron Douglas Kroll (DK) approach and perturbation theory, accounting for the mass-velocity and Darwin (MVD) terms, are used to compute the scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4. The difference between these two approaches is studied as a function of basis set and level of correlation treatment.

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页码：2281 / 2283

页数：3

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