TITLE

The vibrational structure of the X 1A1-à 1B1 and à 1B1-B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces

AUTHOR(S)
Tokue, Ikuo; Ebina, Shingo; Kanai, Megumi; Nanbu, Shinkoh
PUB. DATE
January 2007
SOURCE
Journal of Chemical Physics;1/28/2007, Vol. 126 Issue 4, p044313
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Transition probabilities were evaluated for the X 1A1-à 1B1 and à 1B1-B 1A1 systems of GeH2 and GeD2 to analyze the X→Ã→B photoexcitation. Franck-Condon factors (FCFs) and Einstein’s B coefficients were computed by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of the X 1A1, à 1B1, and B 1A1 electronic states and the transition dipole moments for the X-à and Ã-B systems. The global PESs were determined by the multireference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard [Proceedings of the 1968 23rd ACM National Conference (ACM, New York, 1968)] interpolation. The barriers to linearity correcting the spin-orbit interaction are evaluated to be 22 000 cm-1 for the X state, 6300 cm-1 for the à state, and 560 cm-1 for the B state. The obtained FCFs for the X-à and Ã-B systems indicate that the bending mode is strongly enhanced in the excitation since the equilibrium bond angle greatly varies within the three states. The photoexcitation and fluorescence spectra calculated for the X-à system agree well with the observed spectra. The theoretical lifetimes for lower vibrational levels of the à and B states were calculated from the fluorescence decay rates for the Ã-X, B-Ã, and B-X emissions, and the lifetimes for the à state are in good agreement with the observed values except those affected by predissociation.
ACCESSION #
23923529

 

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