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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1007/bf00205750

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1432-2234

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Vibrational spectrum of BiHSubscript3/Subscript

Authors: Sergei N Yurchenko Jürgen Breidung Walter Thiel
Publish Date: 2005/09/20
Volume: 114, Issue: 4-5, Pages: 333-340
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Abstract

We report a theoretical study of the ground electronic state of BiH3 The potential energy surface PES is obtained from coupled cluster CCSDT calculations with a large basis set 289 contracted Gaussian functions The previously available quartic force field P4 is extended by adding the dominant quintic and sextic stretching terms to yield improved potential functions in symmetry coordinates P6 and Morsetype coordinates M4 Secondorder rovibrational perturbation calculations on the P4PES and full variational calculations on the P6PES and M4PES yield almost identical vibrational term values which is rationalized by considering the local mode behavior of BiH3 and the Morsetype character of the M4PES The remaining deviations between the computed and observed vibrational term values must thus be caused by imperfections in the CCSDT surface A refinement of this ab initio surface by a restrained fit to experimental data allows an essentially perfect reproduction of the observed vibrational term values Variational calculations on this refined surface provide predictions for several overtone and combination bands that have not yet been observed

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