Quantum Monte Carlo study of vibrational states of silanone

Authors
Acioli, PH Costa, LS Prudente, FV
Citation
Ph. Acioli et al., Quantum Monte Carlo study of vibrational states of silanone, CHEM P LETT, 321(1-2), 2000, pp. 121-125
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
321
Issue
1-2
Year of publication
2000
Pages
121 - 125
Database
ISI
SICI code
0009-2614(20000421)321:1-2<121:QMCSOV>2.0.ZU;2-I
Abstract
We report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed b y 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 spectr oscopic data in this system are scarce. (C) 2000 Elsevier Science B.V. All rights reserved.