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The ab initio limit quartic force field of BH~3~ by Michael S. Schuurman; Wesley D. Allen; Henry F. Schaefer III is a Chemistry article available to read on EtoBox.

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## 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

Who reads The ab initio limit quartic force field of BH~3~?

Author

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

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2005

Language

EN

Field

Chemistry (Physical Sciences)