Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10332
Title: Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique
Authors: Xu, Z. R. 
Varandas, A. J. C. 
Issue Date: 22-Mar-2001
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 105:11 (2001) 2246-2250
Abstract: We report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet−Higgins phase (phi/2, where phi is the pseudorotation angle) are in good agreement with those obtained by using a single-surface generalized Born−Oppenheimer equation previously reported by the authors.
URI: http://hdl.handle.net/10316/10332
ISSN: 1089-5639
DOI: 10.1021/jp0033364
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Vibrational Calculations for the HD2 First-Excited Electronic State.pdf51.7 kBAdobe PDFView/Open
Show full item record

WEB OF SCIENCETM
Citations 5

9
checked on Jul 2, 2021

Page view(s)

176
checked on Jul 19, 2021

Download(s)

119
checked on Jul 19, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.