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Excitation of the a 1 Π g and B 3 Π g electronic states of the nitrogen molecule by electron impact
Author(s) -
Da Costa R. F.,
Lima M. A. P.
Publication year - 2006
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.20996
Subject(s) - atomic physics , excited state , excitation , ab initio , singlet state , physics , electron , scattering , ab initio quantum chemistry methods , coupling (piping) , symmetry (geometry) , electronic structure , molecule , chemistry , quantum mechanics , materials science , geometry , mathematics , metallurgy
Ab initio calculations were performed for the excitations of the a 1 Π g and B 3 Π g electronic states of the N 2 molecule by impact of low‐energy electrons. The scattering amplitudes were obtained by means of the Schwinger multichannel method within the scope of the minimal orbital basis for the single configuration interactions (MOB‐SCI) approach. Through the use of the MOB‐SCI strategy, we have investigated the coupling effects among ground state, first singlet, and first triplet excited states of the Π g symmetry. Integral and differential cross sections are shown for impact energies from near threshold up to 30 eV. Present results are compared with SMC two‐state calculations and also with available theoretical and experimental data. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006