The proton affinity of HOBr

被引：13
作者：
Lee, TJ
Francisco, JS
机构：
[1] PURDUE UNIV, DEPT CHEM, W LAFAYETTE, IN 47907 USA
[2] PURDUE UNIV, DEPT EARTH & ATMOSPHER SCI, W LAFAYETTE, IN 47907 USA
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 251卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(96)00112-1
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 proton affinity (PA) of HOBr is determined to be 161.5 +/- 1.0 kcal/mol (298.15 K). The single and double coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), was used in conjunction with large spdfg atomic natural orbital basis sets to arrive at this value. The PA of HOBr is 7.0 kcal/mol larger than a recent prediction for HOCl. The most stable form of protonated HOBr is H2OBr+ with HOBrH+ determined to be 17.4 +/- 1.0 kcal/mol (298.15 K) higher in energy.
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页码：400 / 404
页数：5
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