A SYSTEMATIC COUPLED-CLUSTER INVESTIGATION OF STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE LOWEST ELECTRONIC STATES OF KETENYL RADICAL

被引：57

作者：

SZALAY, PG

STANTON, JF

BARTLETT, RJ

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

[2] EOTVOS LORAND UNIV, DEPT THEORET CHEM, H-1518 BUDAPEST, HUNGARY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85850-A

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：

Structure and harmonic frequencies of ketenyl radical from UHF, MBPT(2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The results are in good agreement with the available experimental information. In addition, we also present those geometrical parameters and harmonic frequencies which are not available from experiment.

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页码：573 / 577

页数：5

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