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Theoretical approach to reactions of polyatomic molecules
Author(s) -
Zülicke L.,
Merkel A.
Publication year - 1990
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.560380214
Subject(s) - polyatomic ion , hamiltonian (control theory) , adiabatic process , curvilinear coordinates , physics , linear subspace , configuration space , subspace topology , molecule , computational chemistry , statistical physics , classical mechanics , quantum mechanics , chemistry , computer science , mathematics , mathematical optimization , geometry , artificial intelligence
A scheme for systematic reduction of the theoretical treatment of elementary reactions involving polyatomic molecules is described; it consists of (1) limitation to the energetically relevant regions of the nuclear configuration space (the reaction path and its near environs) and (2) restriction to the dynamically relevant subspace of the nuclear configuration space (the active modes). Starting from a generalized reaction path Hamiltonian of Nauts and Chapuisat allowing for the use of arbitrary curvilinear coordinates and several large‐amplitude modes, the realization of the above‐sketched scheme is discussed. A compilation of recent work along these lines, mostly based on the simplified Miller‐Handy‐Adams reaction path Hamiltonian, is given with particular emphasis on applications of a statistical adiabatic model.