High-Level ab initio calculations on the X and A states of HGeCl and the equilibrium geometry of the A state derived from iterative franck-condon analysis of the SVL emission spectrum of HGeCl and DGeCl
CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the 1A and Ã1A states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug-cc-pV5Z quality were employed for Ge. Contributions from core correlation and extra...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2010.
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| Subjects: | |
| Online Access: | Get fulltext |