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Electronic hamiltonians for collision theory
Author(s) -
Padkjér Søren Berg,
Linderberg Jan
Publication year - 2009
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.560360804
Subject(s) - triatomic molecule , parametrization (atmospheric modeling) , ab initio , maxima and minima , collision , physics , potential energy , transition state , flexibility (engineering) , function (biology) , electronic structure , quantum mechanics , ab initio quantum chemistry methods , atomic physics , statistical physics , computational chemistry , chemistry , mathematics , computer science , molecule , mathematical analysis , computer security , biochemistry , statistics , evolutionary biology , biology , radiative transfer , catalysis
We present a parametrization of triatomic electronic Hamiltonians, which contains a correct description of the asymptotic atom–diatom regions, and show that the resulting potential energy function has enough flexibility to reproduce transition states and minima from accurate ab initio calculations. Results for H 3 , HeH + 2 , and FH 2 are included.