Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004) |
| |
Authors: | Doltsinis Nikos L Fink Karin |
| |
Institution: | Lehrstuhl für Theoretische Chemie, Ruhr-Universit?t Bochum, 44780 Bochum, Germany. |
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|