Interpolated potential energy surfaces and dynamics for atom exchange between H and H3+, and D and H3+ | Zendy

Gloria E. Moyano | Zendy; David Pearson | Zendy; Michael A. Collins | Zendy

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Interpolated potential energy surfaces and dynamics for atom exchange between H and H3+, and D and H3+

Author(s) -

Gloria E. Moyano,

David Pearson,

Michael A. Collins

Publication year - 2004

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 - 10.1063/1.1810479

Subject(s) - basis set , ab initio , atomic physics , atom (system on chip) , potential energy , chemistry , deuterium , ab initio quantum chemistry methods , potential energy surface , hydrogen atom , hydrogen , dynamics (music) , molecular physics , computational chemistry , physics , density functional theory , molecule , alkyl , computer science , acoustics , embedded system , organic chemistry

Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H(3)(+) with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on these surfaces are presented and discussed.

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