Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions

The Journal of Chemical Physics
H MineoY Fujimura

Abstract

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H2O)2 and (D2O)2, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to ...Continue Reading

References

Dec 26, 2001·Chemical Reviews·U Buck, F Huisken
Jan 13, 2006·The Journal of Physical Chemistry. a·Xinchuan HuangJoel M Bowman
Nov 17, 2007·The Journal of Physical Chemistry. B·George L BarnesEdwin L Sibert
Jan 22, 2008·The Journal of Chemical Physics·X HuangAd van der Avoird
Sep 1, 2009·The Journal of Physical Chemistry. a·Andrew K MollnerHanna Reisler
Jan 11, 2011·The Journal of Physical Chemistry. a·Timothy L GuascoAnne B McCoy
Jun 15, 2011·The Journal of Chemical Physics·Blithe E Rocher-CasterlineHanna Reisler
Jun 21, 2012·The Journal of Chemical Physics·Ruomu Jiang, Edwin L Sibert
Aug 25, 2012·Journal of the American Chemical Society·Lee C Ch'ngHanna Reisler
Dec 12, 2012·Physical Review Letters·Peter Hamm, Gerhard Stock
Jan 8, 2013·Journal of Chemical Theory and Computation·Joseph R Lane

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