Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)]

被引：5

作者：

Doltsinis, NL ^{[1
]}

Fink, K ^{[1
]}

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 08期

关键词：

D O I：

10.1063/1.1844291

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：

It is shown that the qualitative differences between high-level ab initio calculations and restricted open-shell Kohn-Sham (ROKS) results for the lowest singlet excited electronic state of formaldimine along a particular isomerization path found by Schautz, Buda, and Filippi [J. Chem. Phys.121, 5836 (2004)] play a minor role in molecular dynamics simulations of photoisomerization at room temperature. In fact, ROKS yields, within its well-known limitations, a good representation of the physically relevant isomerization pathway.

引用

页数：2

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