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Ab Initio Potential Energy Surfaces for the Ground ((X)over-tilde(1)A ') and Excited ((A)over-tilde(1)A '') Electronic States of HGeBr and the Absorption and Emission Spectra of HGeBr/DGeBr

Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
The Journal of Physical Chemistry A (Impact Factor: 2.78). 04/2009; 113(26):7314-21. DOI: 10.1021/jp810990j
Source: PubMed

ABSTRACT We report global potential energy surfaces for both the ground (X(1)A') and the excited (A(1)A'') electronic states of HGeBr as well as the transition dipole moment surface between them using an internally contracted multireference configuration interaction method with the Davidson correction and an augmented correlation-consistent polarized valence quadruple-zeta basis set. Vibrational energy levels of HGeBr and DGeBr are calculated on both the ground and the excited electronic states and found in good agreement with the available experimental band origins. In addition, the A(1)A''-X(1)A' absorption and emission spectra of the two isotopomers were obtained, and an excellent agreement with the available experimental spectra was found.

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