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Highly accurate solutions of generator coordinate nuclear motion equations
Author(s) -
Deumens E.,
Lathouwers L.
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.560240851
Subject(s) - generator (circuit theory) , discretization , representation (politics) , basis (linear algebra) , harmonic oscillator , motion (physics) , physics , equations of motion , coordinate system , classical mechanics , mathematical analysis , mathematics , quantum mechanics , power (physics) , geometry , politics , political science , law
In order to detect nonadiabatic effects, generator coordinate integral equations for nuclear motion in molecules require highly accurate solutions. Test calculations are presented in which realistic integral kernels are simulated by setting up a generator coordinate representation of the Morse oscillator. Direct discretization is compared with diagonalization in a basis of approximate weight functions.