Potential curves and nonadiabatic coupling matrix elements for the O + −Ne system | Zendy

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Potential curves and nonadiabatic coupling matrix elements for the O + −Ne system

Author(s) -

Halkjaer Ole,

Linderberg Jan

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.560160849

Subject(s) - basis (linear algebra) , basis set , coupling (piping) , excitation , matrix (chemical analysis) , vibronic coupling , inelastic scattering , born–oppenheimer approximation , atomic physics , physics , scattering , chemistry , molecular orbital , molecular physics , excited state , quantum mechanics , molecule , materials science , mathematics , geometry , chromatography , metallurgy

An ensemble‐average one‐electron potential is used to define a molecular orbital basis suitable for the simultaneous description of a set of low‐lying electronic states. The common basis simplifies the construction of the coupling between different Born‐Oppenheimer states, and the required matrix elements are calculated. A new excitation mechanism is developed for inelastic scattering of O + on Ne.

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