Heats of formation for POn and POnH (n=1-3)

被引：23

作者：

Bauschlicher, CW ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 50期

关键词：

D O I：

10.1021/jp992409k

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 geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. Spin-orbit and core-valence effects are accounted for.

引用

页码：11126 / 11129

页数：4

共 38 条

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