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Accurate ab initio quartic force fields for borane and BeH2

✍ Scribed by J.M.L. Martin; Timothy J. Lee

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
796 KB
Volume
200
Category
Article
ISSN
0009-2614

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✦ Synopsis

The quartic force fields of BHs and BeH, have been computed ab initio using an augmented coupled cluster (CCSD(T) ) method and basis sets of spdf and spdfg quality. For BH,, the computed spectroscopic constauts are in very good agreement with recent experimental data, and definitively confirm misassignments in some older work, in agreement with recent ab initio studies. Using the computed spectroscopic constants, the rovibrational partition function for both molecules has been constructed using a modified direct numerical summation algorithm, and JANAFstyle thermochemical tables are presented.

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