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Ab Initio Calculations and Franck–Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity

✍ Scribed by Daniel K. W. Mok; Foo-tim Chau; Edmond P. F. Lee; John M. Dyke


Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
202 KB
Volume
6
Category
Article
ISSN
1439-4235

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## Abstract CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃^1^A′ and Ã^1^A″ 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 c