ABINITIO STUDY OF STRETCH-BEND COUPLING IN HOOH

被引：19

作者：

GETINO, C ^{[1
]}

SUMPTER, BG ^{[1
]}

SANTAMARIA, J ^{[1
]}

EZRA, GS ^{[1
]}

机构：

[1] CORNELL UNIV, DEPT CHEM, ITHACA, NY 14853 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 10期

关键词：

D O I：

10.1021/j100373a022

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：

Ab initio calculations are used to investigate the dependence of the OOH bend force constants on the OO and OH bond lengths in HOOH. The calculations were performed using second-order Møller-Plesset perturbation theory with a split-valence triple-ζ basis set augmented with multiple polarization functions on both the oxygen and hydrogen atoms [6-311G(3d,2p)]. Analytical functions describing the variation of the bending force constants with the bond lengths are obtained by fitting the ab initio data and are found to be significantly different from the switching functions previously used in trajectory studies of HOOH. © 1990 American Chemical Society.

引用

页码：3995 / 4000

页数：6

共 119 条

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