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Potential energy surface of the system CO + O: An ab initio study on the OCO bond formation
Author(s) -
Bonapasta A. Amore,
Bossa M.,
Lapiccirella A.
Publication year - 1981
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.560190624
Subject(s) - ab initio , basis set , potential energy surface , basis (linear algebra) , chemistry , surface (topology) , bond energy , computational chemistry , quantum , ab initio quantum chemistry methods , computation , atomic physics , physics , molecule , quantum mechanics , density functional theory , mathematics , geometry , organic chemistry , algorithm
Quantum mechanical computations on the potential energy surface of the system CO + O at an SCF – MO ab initio level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are also presented.