Quasi-classical trajectory study of the reaction H′ + HS on a new ab initio potential energy surface H2S (3A″)
نویسندگان
چکیده
منابع مشابه
Dynamics of the O( ) + HCl reaction on the electronic state: A new ab initio potential energy surface, quasi-classical trajectory study, and comparison to experiment
A new potential energy surface for the lowest electronic state of the O( ) + HCl system is presented. This surface is based on electronic energies calculated at the multireference configuration interaction level of theory with the Davidson correction (MR-CI+Q) using the Dunning cc-pVTZ one-electron basis sets. The ab initio energies thus obtained are scaled using the Scaled External Correlation...
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The SiH(4)+H-->SiH(3)+H(2) reaction has been investigated by the quasiclassical trajectory (QCT) method on a recent global ab initio potential energy surface [M. Wang et al., J. Chem. Phys. 124, 234311 (2006)]. The integral cross section as a function of collision energy and thermal rate coefficient for the temperature range of 300-1600 K have been obtained. At the collision energy of 9.41 kcal...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2013
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-013-0475-x