Journal of Physical Chemistry A, Vol.105, No.11, 2246-2250, 2001
Vibrational calculations for the HD2 first-excited electronic state using a coordinate-transformation technique
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.