De. Woon et Dr. Beck, Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-, CHEM P LETT, 347(1-3), 2001, pp. 255-260
Ab initio benchmark calculations are reported for the diatomic hydrides of
Al, Si, Ga, and Ge and their negative ions using correlation consistent bas
is sets and several correlated methods. Adiabatic electron affinities for t
he 0-0 transition were found to be 0.193, 1.256, 0.131, and 1.251 eV for AM
, SiH, GaH, and GeH, respectively, at the RCCSD(T)/aug-cc-pVQZ level of the
ory. Excitation energies (TO) of the a(1)Delta and b(1)Sigma (+) bound exci
ted 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 cons
tants are reported for the eight negative ion states, (C) 2001 Elsevier Sci
ence B.V. All rights reserved.