Premium
Path integral approach to chemical dynamics: A test case of H + O 2 ↔ OH + O reaction
Author(s) -
Banerjee Ajit,
Adams Noah P.
Publication year - 1991
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.560400831
Subject(s) - path (computing) , trajectory , product (mathematics) , action (physics) , chemical reaction , boundary value problem , value (mathematics) , path integral formulation , state (computer science) , computational chemistry , statistical physics , mathematics , chemistry , physics , quantum mechanics , computer science , geometry , algorithm , quantum , programming language , biochemistry , statistics
Abstract Determining mechanisms of chemical reactions involves finding dynamical paths between desired (given) reactant and product states. We have developed a method that is based on recasting the principle of stationary action into a general and computationally tractable form that yields all dynamical paths connecting the initial and final configurations of the system. Thus the method has advantages over the traditional initial‐value trajectory calculations for solving such boundary value problems. We give some examples of reaction paths for H( 2 S) + O 2 ( 3 Σ g − ) ↔ OH( 2 II) + O( 3 P) on the ground state potential energy surfaces HO 2 ( 2 A ″).