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https://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: | https://hdl.handle.net/10316/10332 | ISSN: | 1089-5639 | DOI: | 10.1021/jp0033364 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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Vibrational Calculations for the HD2 First-Excited Electronic State.pdf | 51.7 kB | Adobe PDF | View/Open |
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