Ab initio treatment of the chemical reaction precursor complex Cl(2P)-HF. 1. Three-dimensional diabatic potential energy surfaces

The Journal of Physical Chemistry. a
Anna V FishchukAd van der Avoird

Abstract

The three adiabatic potential surfaces of the Cl(2P)-HF complex that correlate with the 2P ground state of the Cl atom were calculated with the ab initio RCCSD(T) method (partially spin-restricted coupled cluster theory including single and double excitations and perturbative correction for the triples). With the aid of a geometry-dependent diabatic mixing angle, calculated by the complete active space self-consistent field (CASSCF) and multireference configuration-interaction (MRCI) methods, these adiabatic potential surfaces were converted to a set of four distinct diabatic potential surfaces required to define the full 3 x 3 matrix of diabatic potentials. Each of these diabatic potential surfaces was expanded in terms of the appropriate spherical harmonics in the angle theta between the HF bond axis r and the Cl-HF intermolecular axis R. The dependence of the expansion coefficients on the Cl-HF distance R and the HF bond length r(HF) was fit to an analytic form. The strongest binding occurs for the hydrogen-bonded linear Cl-HF geometry, with D(e) = 676.5 cm(-1) and R(e) = 6.217 a0 when r(HF) = r(e) = 1.7328 a0. This binding energy D(e) depends strongly on r(HF), with larger r(HF) causing stronger binding. An important contri...Continue Reading

References

Nov 27, 1999·Science·D SkouterisK Liu
Apr 21, 2006·The Journal of Physical Chemistry. a·Anna V FishchukAd van der Avoird
Jan 7, 2005·Physical Chemistry Chemical Physics : PCCP·Jeremy M MerrittRoger E Miller

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Citations

Nov 23, 2006·The Journal of Chemical Physics·Richard J DoyleJeremy M Hutson
May 20, 2009·The Journal of Chemical Physics·R TobołaM M Szcześniak
Sep 25, 2007·The Journal of Chemical Physics·A M Zolot, D J Nesbitt
Dec 24, 2008·The Journal of Chemical Physics·Béatrice Bussery-HonvaultAlexandre Zanchet
Apr 12, 2011·Physical Chemistry Chemical Physics : PCCP·Victor Wei-Keh Wu
Jun 15, 2007·The Journal of Physical Chemistry. a·Anna V FishchukAd van der Avoird
Jun 15, 2007·The Journal of Physical Chemistry. a·Anna V FishchukAd van der Avoird
Apr 21, 2006·The Journal of Physical Chemistry. a·Anna V FishchukAd van der Avoird

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