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J Am Chem Soc. 2014 Apr 23;136(16):5888-91. doi: 10.1021/ja501986t. Epub 2014 Apr 11.

Ab initio deconstruction of the vibrational relaxation pathways of dilute HOD in ice Ih.

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1
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States.

Abstract

Coupled intramolecular and intermolecular vibrational quantum dynamics, using an ab initio potential energy surface, successfully describes the subpicosecond relaxation of the OD and OH stretch fundamental and first overtone of dilute HOD in ice Ih. The calculations indicate that more than one intermolecular mode along with the three intramolecular modes is needed to describe the relaxation, in contrast to a recent study using a phenomenological potential in just two degrees of freedom. Detailed time-dependent relaxation pathways from 6-mode calculations are also given.

PMID:
24717075
DOI:
10.1021/ja501986t
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