Quantum Monte Carlo study of rovibrational states utilizing rotating wavefunctions:: Application to H2O

被引：14

作者：

Acioli, PH ^{[1
]}

Costa, LS ^{[1
]}

Prudente, FV ^{[1
]}

机构：

[1] Univ Brasilia, Inst Fis, BR-70919970 Brasilia, DF, Brazil

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 14期

关键词：

D O I：

10.1063/1.479935

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：

We applied the procedure developed by Prudente [Chem. Phys. Lett. 302, 249 (1999)] to compute the rovibrational energy levels of the water molecule. The procedure utilizes rotating wavefunctions as the trial basis in the correlation-function quantum Monte Carlo method. The procedure originally tested for a rotating harmonic oscillator and rotating Morse potential, has been extended for triatomic systems, replacing the spherical harmonics by the Wigner functions. We computed the rovibrational levels of the water molecule and compared the results with the experiment, and they are shown to be accurate. (C) 1999 American Institute of Physics. [S0021-9606(99)00238-X].

引用

页码：6311 / 6315

页数：5

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