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Ab initio calculations on H transfer in the HF trimer
Author(s) -
Heidrich D.,
Köhler H.J.,
Volkmann D.
Publication year - 1985
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.560270612
Subject(s) - trimer , ab initio , chemistry , computational chemistry , linear combination of atomic orbitals , symmetry (geometry) , basis (linear algebra) , transfer (computing) , ab initio quantum chemistry methods , molecular physics , atomic physics , basis set , physics , molecule , density functional theory , organic chemistry , dimer , mathematics , geometry , parallel computing , computer science
Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic ( D 3 h and C 3 h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H‐transfer reactions.