TY - JOUR
T1 - Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-
AU - Woon, D. E.
AU - Beck, Donald R.
N1 - Funding Information:
The authors gratefully acknowledge funding provided by NASA – Ames Research Center Grant NAG 2-1161 (DEW) and by the National Science Foundation, Grant No. 96-05213 (DRB). D.E.W. acknowledges helpful conversations with Dr. Angela K. Wilson of the University of North Texas as well as Dr. Kirk A. Peterson of Washington State University, Tri-Cities and Pacific Northwest National Laboratory.
PY - 2001/10/19
Y1 - 2001/10/19
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(01)01028-4
DO - 10.1016/S0009-2614(01)01028-4
M3 - Article
AN - SCOPUS:0013248427
SN - 0009-2614
VL - 347
SP - 255
EP - 260
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -