Growing multiconfigurational potential energy surfaces with applications to X+H2 (X=C,N,O) reactions | Zendy

Heather M. Netzloff | Zendy; Michael A. Collins | Zendy; Mark S. Gordon | Zendy

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Growing multiconfigurational potential energy surfaces with applications to X+H2 (X=C,N,O) reactions

Author(s) -

Heather M. Netzloff,

Michael A. Collins,

Mark S. Gordon

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2185641

Subject(s) - electronic structure , potential energy surface , potential energy , wave function , computation , interpolation (computer graphics) , atomic physics , suite , quantum , quantum chemistry , chemistry , physics , computational chemistry , computer science , quantum mechanics , molecule , algorithm , classical mechanics , motion (physics) , supramolecular chemistry , archaeology , history

A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C + H2, N + H2, and O + H2 reactions.

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