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The ab initio limit quartic force field of BH3

✍ Scribed by Michael S. Schuurman; Wesley D. Allen; Henry F. Schaefer III

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
95 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The complete quartic force field of BH~3~ has been converged to the ab initio limit by extrapolation of core‐valence correlation‐consistent basis set series (cc‐pCV__X__Z, X = T, Q, 5) of all‐electron CCSD(T) (coupled‐cluster singles and doubles with perturbative triples) energy points. Additional computations including full coupled‐cluster treatments through quadruple excitations (CCSDTQ), scalar relativistic effects, and diagonal Born–Oppenheimer corrections (DBOC) were concurrently executed. Within second‐order vibrational perturbation theory (VPT2) our quartic force field yields the fundamental frequencies ν~1~ = 2502.3 cm^−1^, ν~2~ = 1147.2 cm^−1^, ν~3~ = 2602.1 cm^−1^, and ν~4~ = 1196.5 cm^−1^, in excellent agreement with observed gas‐phase fundamentals, displaying a mean absolute error of only 0.3 cm^−1^. Our converged prediction for the equilibrium bond length of BH~3~ is r~e~ = 1.1867 Å. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1106–1112, 2005

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