AN APPLICATION OF THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD TO THE EXCITED-STATES OF FORMALDEHYDE, ACETALDEHYDE, AND ACETONE

被引：74

作者：

GWALTNEY, SR

BARTLETT, RJ

机构：

[1] Quantum Theory Project, University of Florida, Gainesville

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00608-7

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：

The equation-of-motion coupled cluster method is used to describe the electronic excitation spectra of the model carbonyl compounds, formaldehyde, acetaldehyde, and acetone. For the first few valence states and for the n = 3 Rydborg states, the average error for the vertical excitation energies is 0.08 eV.

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页码：26 / 32

页数：7

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