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The optimum orbitals for the H 2 + D⇋H + HD exchange reaction
Author(s) -
Goddard William A.,
Ladner Robert C.
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.560030711
Subject(s) - atomic orbital , complete active space , slater type orbital , interpretation (philosophy) , molecular orbital , field (mathematics) , chemistry , atomic physics , computational chemistry , ab initio , physics , basis set , linear combination of atomic orbitals , density functional theory , molecule , quantum mechanics , mathematics , computer science , pure mathematics , programming language , electron
An initio calculations of the optimum generalized self‐consistent field orbitals of H 2 D have been carried out at various points along the reaction path for the three‐center exchange reaction, H 2 + D⇋H + HD. The emphasis here is on a qualitative interpretation of the changes in these orbitals during the reaction.