Theoretical study of GeH sub n , AsH sub n , and SeH sub n : Ionization energies
- Department of Chemistry, University of Puerto Rico, Rio Piedras, Puerto Rico 00931 (PR)
- Argonne National Laboratory, Chemical Technology Division/Materials Science Division, Argonne, Illinois 60439-4837 (USA)
{ital Ab} {ital initio} molecular orbital theory (Moller--Plesset theory to fourth order with a series of extended basis sets) has been used to calculate the total energies of GeH{sup +}{sub {ital n}} ({ital n}=1--4), AsH{sup +}{sub {ital n}} ({ital n}=1--3) and SeH{sup +}{sub {ital n}} ({ital n}=1--2). In combination with previously published results on the neutral hydride molecules, the data are used to derive ionization energies of the neutral species and appearance potentials of the ions with an expected accuracy of {plus minus}0.15 eV. Experimental data are reviewed in light of these results. Theoretical predictions of the structures of several cations are discussed including the Jahn--Teller distortion in GeH{sup +}{sub 4}.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 6916915
- Journal Information:
- Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:6; ISSN JCPSA; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Photoionization studies of GeH sub n ( n =2--4)
Theoretical thermochemistry. 1. Heats of formation of neutral AH/sub n/ molecules (A = Li to Cl)
Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ARSENIC COMPOUNDS
ARSENIC HYDRIDES
CATIONS
CHARGED PARTICLES
ELECTRONIC STRUCTURE
GERMANIUM COMPOUNDS
GERMANIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
IONIZATION POTENTIAL
IONS
JAHN-TELLER EFFECT
MOLECULAR IONS
MOLECULAR ORBITAL METHOD
SELENIUM COMPOUNDS
SELENIUM HYDRIDES