AB-INITIO STUDY OF THE STRUCTURE, BINDING-ENERGY, AND VIBRATIONS OF THE HOCL-H(2)O COMPLEX

被引:34
作者
DIBBLE, TS [1 ]
FRANCISCO, JS [1 ]
机构
[1] WAYNE STATE UNIV, DEPT CHEM, DETROIT, MI 48202 USA
关键词
D O I
10.1021/j100007a021
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
We report the results of an ab initio study of the HOCl-H2O complex. Structures and harmonic vibrational frequencies are determined at the second-order Moller-Plesset level of theory with basis sets up to 6-311S++G-(d,p) in size, and energies were determined from MP4/6-311++G(3df,3pd) single-point calculations. Two conformers of a hydrogen-bonded complex were obtained; HOCl acts as the proton donor in both. Binding energies at 0 K (corrected for zero-point vibrational energy) were 5.6 and 5.9 kcal mel(-1). Calculated shifts in monomer vibrational frequencies upon complexation agree well with those obtained previously in a matrix isolation study of the complex.
引用
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页码:1919 / 1922
页数:4
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