THE POTENTIAL-ENERGY SURFACE OF THE CAHF SYSTEM

被引：1

作者：

AGUADO, A ^{[1
]}

FERNANDEZALONSO, JI ^{[1
]}

PANIAGUA, M ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID, FAC CIENCIAS CXIV, DEPT QUIM FIS APLICADA, E-28049 MADRID, SPAIN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 341卷

关键词：

D O I：

10.1016/0166-1280(94)04203-5

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：

A potential energy function for the CaHF system has been obtained which fits published ab initio Two-Configuration Direct Minimization data at a quantitative level, i.e. with a root-mean-square error of about 1-2 kcal mol(-1), and preserving the accuracy of the ab initio points. The features of this potential have been compared with a previously reported potential function for this system. Several very accurate calculations of selected points of this potential have been made. The true transition state for the Ca + HF --> CaF + H reaction is 14.6 kcal mol(-1) above the reactants at about R(CaF) = 4.18 a.u., R(HF) = 2.54 a.u. and Ca-F-H = 78 degrees. A modified version of the CaHF potential energy surface has been obtained that fits all the features predicted by the most accurate calculations.

引用

页码：123 / 132

页数：10

共 46 条

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