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A comparison of the stereodynamics between C( 1 D) H 2 and C( 1 D) HD reactions
Author(s) -
Kang Lihua
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22399
Subject(s) - chemistry , angular momentum , ab initio , kinetic isotope effect , product (mathematics) , potential energy surface , atomic physics , physics , isotope , ab initio quantum chemistry methods , reagent , polarization (electrochemistry) , symmetry (geometry) , deuterium , quantum mechanics , molecule , geometry , mathematics
The vector correlations between products and reagents for the reactions C( 1 D) + H 2 and C( 1 D) + HD at the collision energy of 16.0 kJ/mol have been studied by using the quasi‐classical trajectories on an ab initio potential energy surface (Bussery‐Honvault et al., J Chem Phys 2001, 115, 10701) of 1A′ symmetry. The isotope effect on the product rotational polarization for the C( 1 D) + H 2 and its isotopic reactions is discussed in detail. The calculated results have shown that the product CH mainly tends to backward–forward symmetric for both reactions. Also, the product rotational angular momentum vector j ′ is not only aligned but also preferentially oriented along the direction of the y ‐axis. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011