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MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC + and GeSi + ions
Author(s) -
Ueno Leonardo T.,
Marim L. R.,
Dal Pino Jr. A.,
Machado Francisco B. C.
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.21069
Subject(s) - atomic physics , ion , dissociation (chemistry) , ground state , physics , spectral line , bond dissociation energy , configuration interaction , multireference configuration interaction , molecule , basis set , energy spectrum , chemistry , excited state , quantum mechanics
The lowest‐lying states of the species GeC, GeC + , GeSi, and GeSi + were studied using the multireference configuration interaction (MRCI) method and the aug‐cc‐pVQZ basis set. For the first time, the GeC + molecule was characterized. The dissociation energy ( D 0 ) of the ground state (X 3 ∏) of GeC is equal to 3.70 eV, showing good agreement with the theoretical result (3.90 eV) of Sari and colleagues. These results, however, are considerably smaller than the experimental value of 4.72 eV. The dissociation energy of the ground state (X 3 ∑ − ) of GeSi is equal to 2.90 eV, and it is in very good agreement with the experimental value (3.08 eV). The most favorable transitions are A 3 ∑ − (GeC) → X 4 ∑ − (GeC + ), A 3 ∑ − (GeC) → b 2 ∏ (GeC + ) and X 3 ∑ − (GeSi) → X 4 ∑ − (GeSi + ), which present very few peaks in the spectra. © 2006 Wiley Periodicals, Inc. J Quantum Chem, 2006