Title of article :
Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH− and GeH−
Author/Authors :
Woon، نويسنده , , D.E and Beck، نويسنده , , Donald R، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2001
Pages :
6
From page :
255
To page :
260
Abstract :
Ab initio benchmark calculations are reported for the diatomic hydrides of Al, Si, Ga, and Ge and their negative ions using correlation consistent basis sets and several correlated methods. Adiabatic electron affinities for the 0–0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AlH, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of theory. Excitation energies (T0) of the a1Δ and b1Σ+ bound excited states were found to be 0.560 and 1.017 eV for SiH− and 0.595 and 1.026 eV for GeH− at the MRCI + Q/aug-cc-pVQZ level. Selected spectroscopic constants are reported for the eight negative ion states.
Journal title :
Chemical Physics Letters
Serial Year :
2001
Journal title :
Chemical Physics Letters
Record number :
1778093
Link To Document :
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