Ab initio treatment of the chemical reaction precursor complex Cl(2P)-HF. 2. Bound states and infrared spectrum

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

Abstract

Bound energy levels and properties of the Cl(2P)-HF complex were obtained from full three-dimensional (3D) calculations, with the use of the ab initio computed diabatic potential surfaces from the preceding paper and the inclusion of spin-orbit coupling. For a better understanding of the dynamics of this complex we also computed a 2D model in which the HF bond length r was frozen at the vibrationally averaged values r0 and r1 and a 2 + 1D model in which the 3D potentials were averaged over the v(HF) = 0 and v(HF) = 1 vibrational wave functions of free HF. Also 1D calculations were made in which both r and the Cl-HF distance R were frozen. The complex is found to have the linear hydrogen bonded Cl-HF structure, with ground-state quantum numbers J = 3/2 for the overall angular momentum and /omega/ = 3/2 for its projection on the intermolecular axis R. The binding energy is D0 = 432.25 cm(-1) for v(HF) = 0 and D0 = 497.21 cm(-1) for v(HF) = 1. Bending modes with /omega/ = 1/2 and /omega/ = 5/2 are split by the Renner-Teller effect, since the electronic ground state is a degenerate 2pi state. A series of intermolecular (R) stretch modes was identified. Rotational constants and e-f parity splittings were extracted from the levels co...Continue Reading

References

Nov 27, 1999·Science·D SkouterisK Liu
Jan 7, 2005·Physical Chemistry Chemical Physics : PCCP·Jeremy M MerrittRoger E Miller

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Citations

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
Sep 7, 2019·The Journal of Physical Chemistry. a·Massimiliano BartolomeiFernando Pirani
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
Aug 19, 2007·The Journal of Physical Chemistry. a·Rosendo Valero, Donald G Truhlar

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