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Computational schemes for modeling proton transfer in biological systems: Calculations on the hydrogen bonded complex [CH 3 OH · H · NH 3 ] +
Author(s) -
Topiol S.,
Mercier G.,
Osman R.,
Weinstein H.
Publication year - 1985
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.540060610
Subject(s) - proton , chemistry , ab initio , hydrogen , ab initio quantum chemistry methods , computational chemistry , acceptor , potential energy , gaussian orbital , transfer (computing) , atomic physics , molecule , physics , organic chemistry , quantum mechanics , parallel computing , computer science , condensed matter physics
Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH 3 OH · H · NH 3 ] + . Results from ab ‐ initio calculations with the STO‐3G, 3‐21G and 4‐31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy curves for the proton transfer. The curve constructed from the lowest energies calculated with the frozen optimized geometries of the two possible pairs of proton donor and acceptor fragments, (i.e., CH 3 OH 2 + /NH 3 and CH 3 OH/NH 4 + ) is in good agreement with that obtained when all the fragments of the hydrogen bonded complex are completely optimized simultaneously.