IMPORTANCE OF POLARIZATION AND CORRELATION-EFFECTS IN AB-INITIO PREDICTION OF THE ACETALDEHYDE METHYL TORSIONAL BARRIER

被引：13

作者：

LESZCZYNSKI, J

GOODMAN, L

机构：

[1] Wright and Rieman Chemistry Laboratories, Rutgers University, New Brunswick

[2] Chemistry Department, Jackson State University, Jackson

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 06期

关键词：

D O I：

10.1063/1.466035

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：

Rigorous coupled cluster ST4CCD and Moller-Plesset fourth order MP4 predictions using a 6-311G (3df,2p) basis at MP2 optimized geometries are reported for the acetaldehyde torsional barrier. These calculations predict the barrier within 4 cm-1 of the measured 408 cm-1 barrier. They reveal the importance of extensive basis set polarization functions and accurate correlation corrections.

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页码：4867 / 4868

页数：2

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