E‐Democracy

Zittel, Thomas

doi:10.1002/9781405186407.wbiece003

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2015

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“…In fact, the measurements cannot distinguish between the initially excited H 2 O(1) and its collision partner, and contributions from both will contribute to the rate constant. 29 For example, the rate constant k 21 ′ is a sum of contributions from two processes:…”

Section: Methodsmentioning

confidence: 99%

Classical Dynamics of H₂O Vibrational Self-Relaxation

Braunstein

Conforti

2015

J. Phys. Chem. A

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The vibrational self-relaxation rate constants of the (001), (100), (020), and (010) states of H2O from 295 to 2500 K are calculated, using ∼1.6 × 10(6) classical trajectories with Gaussian binning for determining product vibrational quantum numbers. The calculations use a new H2O-H2O potential surface obtained by fitting 1.25 × 10(5) ab initio geometry points at the CCSD(T)//cc-pvtz level of theory. The resulting vibrational self-relaxation rate constants are generally within a factor of 2 of the measured data, which are large in magnitude and tend to increase with decreasing temperature. At lower temperatures, the calculations show long-lived (20 ps and longer) H2O-H2O collision complexes which accompany vibrational relaxation. Product rotational and translational energy distributions are investigated, and joint vibrational state and molecule-specific relaxation rate constants are presented.

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Section: Methodsmentioning

confidence: 99%