A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

Journal Article · Sat Feb 14 04:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907918· OSTI ID:22416115

Fu, Bina

We employ the initial state-selected time-dependent wave packet approach to an atom-triatom reaction to study the H + HOD → OH + HD/OD + H{sub 2} reaction without the centrifugal sudden approximation, based on an accurate potential energy surface which was recently developed by neural network fitting to high level ab initio energy points. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the HOD reactant initially in the ground and several vibrationally excited states, including the bending excited state, OD stretching excited states, OH stretching excited states, and combined excitations of them. The reactivity enhancements from different initial states of HOD are presented, which feature strong bond-selective effects of the reaction dynamics. The current results for the product branching ratios, reactivity enhancements, and relative cross sections are largely improved over the previous calculations, in quantitatively good agreement with experiment. The thermal rate constant for the title reaction and the contributions from individual vibrational states of HOD are also obtained.

• OSTI ID: 22416115
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 142; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
BRANCHING RATIO
COUPLED CHANNEL THEORY
EXCITATION
HEAVY WATER
HYDROGEN
INTEGRAL CROSS SECTIONS
NEURAL NETWORKS
POTENTIAL ENERGY
PROBABILITY
REACTION KINETICS
REACTIVITY
SPECIFICITY
SUDDEN APPROXIMATION
TIME DEPENDENCE
VIBRATIONAL STATES
WAVE PACKETS