COMPARISON AMONG COMPOSITE METHODS ON THE CALCULATION OF PROTON AND ELECTRON AFFINITIES IN MOLECULAR SYSTEMS

被引：0

作者：

de Lima, Jose Carlos B. ^{[1
]}

Morgon, Nelson H. ^{[1
]}

机构：

[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil

来源：

QUIMICA NOVA | 2010年 / 33卷 / 01期

关键词：

composite methods; CBS-QB3; method; proton and electron affinities; COMPLETE BASIS-SET; GAS-PHASE BASICITIES; MODEL CHEMISTRY; CORRELATION ENERGIES; PHOTOELECTRON-SPECTROSCOPY; THERMODYNAMIC PROPERTIES; GAUSSIAN-2; THEORY; MECHANISM; ENTHALPIES; CBS-QB3;

D O I：

10.1590/S0100-40422010000100033

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

COMPARISON AMONG COMPOSITE METHODS ON THE CALCULATION OF PROTON AND ELECTRON AFFINITIES IN MOLECULAR SYSTEMS. The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties.

引用

页码：195 / 202

页数：8

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