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231223s2005 xx ||||| 00| ||eng c |
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|a pubmed24n0519.xml
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|a eng
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|a Schuurman, Michael S
|e verfasserin
|4 aut
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|a The ab initio limit quartic force field of BH3
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|c 2005
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 28.07.2005
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|a Date Revised 20.06.2005
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2005 Wiley Periodicals, Inc.
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|a 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-pCVXZ, 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 nu(1) = 2502.3 cm(-1), nu(2) = 1147.2 cm(-1), nu(3) = 2602.1 cm(-1), and nu(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 A
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|a Journal Article
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|a Allen, Wesley D
|e verfasserin
|4 aut
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|a Schaefer, Henry F
|c 3rd
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 26(2005), 11 vom: 15. Aug., Seite 1106-12
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:26
|g year:2005
|g number:11
|g day:15
|g month:08
|g pages:1106-12
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|a AR
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|d 26
|j 2005
|e 11
|b 15
|c 08
|h 1106-12
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