Heats of formation for CnFm, CnFm+, CHFm, and CHFm+

被引：29

作者：

Bauschlicher, CW ^{[1
]}

Ricca, A ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 19期

关键词：

D O I：

10.1021/jp9942771

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：

Heats of formation for CnFm, CnFm+, CHFm, and CHFm+ compounds are computed at the G3MP2 level. Calibration calculations are presented for C2F2, C2F, CHF, and CHF2. The results of these calibration calculations, in conjunction with the results of previous high-level calculations, show that the G3MP2 approach is accurate to +/-2 kcal/mol for these systems. The trends in bond energies are discussed.

引用

页码：4581 / 4585

页数：5

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