MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions
Leonardo T. Ueno
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorL. R. Marim
Departamento de Física, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorA. Dal Pino Jr.
Departamento de Física, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorCorresponding Author
Francisco B. C. Machado
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, BrazilSearch for more papers by this authorLeonardo T. Ueno
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorL. R. Marim
Departamento de Física, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorA. Dal Pino Jr.
Departamento de Física, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Search for more papers by this authorCorresponding Author
Francisco B. C. Machado
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, Brazil
Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, SP 12228-900, BrazilSearch for more papers by this authorAbstract
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 (D0) of the ground state (X3∏) 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 (X3∑−) 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 A3∑− (GeC) → X4∑− (GeC+), A3∑− (GeC) → b2∏ (GeC+) and X3∑− (GeSi) → X4∑− (GeSi+), which present very few peaks in the spectra. © 2006 Wiley Periodicals, Inc. J Quantum Chem, 2006
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