The optimum orbitals for the H 2  + D⇋H + HD exchange reaction | Zendy

Goddard William A. | Zendy; Ladner Robert C. | Zendy

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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.

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