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Quantum mechanics and quasiclassical study of the H/D+FO → OH/OD+F, HF/DF+O reactions: Chemical stereodynamics
Author(s) -
Chu Tianshu
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21423
Subject(s) - wave packet , potential energy surface , angular momentum , chemistry , quantum , atomic physics , polarization (electrochemistry) , isotope , physics , product (mathematics) , molecule , quantum mechanics , geometry , mathematics
The time‐dependent quantum wave packet and the quasi‐classical trajectory (QCT) calculations for the title reactions are carried out using three recent‐developed accurate potential energy surfaces of the 1 1 A′, 1 3 A′, and 1 3 A″ states. The two commonly used polarization‐dependent differential cross sections, dσ 00 /dω t , dσ 20 /dω t , with ω t being the polar coordinates of the product velocity ω′, and the three angular distributions, P (θ r ), P (Φ r ), and P (θ r ,Φ r ), with θ r , Φ r being the polar angles of the product angular momentum, are generated in the center‐of‐mass frame using the QCT method to gain insight into the alignment and the orientation of the product molecules. Influences of the potential energy surface, the collision energy, and the isotope mass on the stereodynamics are shown and discussed. Validity of the QCT calculation has been examined and proved in the comparison with the quantum wave packet calculation. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010