Quantum Monte Carlo study of vibrational states of silanone

被引：7

作者：

Acioli, PH

Costa, LS

Prudente, FV

机构：

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

[2] Univ Coimbra, Dept Quim, P-3049 Coimbra, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00334-1

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 report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed by Koput and co-workers. We computed the vibrational modes up to 3500 cm(-1) and up to the fifth excited vibrational mode. Our results are in agreement with those reported by Koput et al. These results are important to future theoretical and experimental investigation of the H2SiO molecule, as spectroscopic data in this system are scarce. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：121 / 125

页数：5

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