Heats of formation of CBr, CHBr, and CBr2 from ab initio quantum chemistry

被引：52

作者：

Dixon, DA

de Jong, WA

Peterson, KA

Francisco, JS

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

[2] Washington State Univ, Dept Chem, Richland, WA 99352 USA

[3] Purdue Univ, Dept Chem, HC Brown Lab, W Lafayette, IN 47907 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 18期

关键词：

D O I：

10.1021/jp0147067

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：

High-level ab initio electronic structure theory has been used to calculate the heats of formation of CBr, CHBr, and CBr2. The calculations were done at the CCSD(T) level with correlation-consistent basis sets up through augmented quintuple-z and were extrapolated to the complete basis set limit. Additional corrections for core/valence correlation, relativistic effects both scalar and spin-orbit, and zero-point energies have been included. The heat of formation at 0 K of CBr (2Pi) is 119.92 +/- 0.5 kcal/mol, of CHBr ((1)A') is 92.34 +/- 0.7 kcal/mol, and of CBr2 ((1)A(1)) is 86.92 +/- 0.7 kcal/mol.

引用

页码：4725 / 4728

页数：4

共 63 条

[1] REACTIONS OF ALKALI-METAL ATOMS WITH CARBON TETRABROMIDE . INFRARED SPECTRA AND BONDING IN TRIBROMOMETHYL RADICAL AND DIBROMOCARBENE IN SOLID ARGON [J].