Theoretical study of GeH sub n , AsH sub n , and SeH sub n : Bond dissociation energies

Journal Article · Wed Jan 31 23:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458586· OSTI ID:7003227

Binning, Jr, R C ^[1]; Curtiss, L A ^[2]

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1. Department of Chemistry and Physics, Carlow College, Pittsburgh, Pennsylvania 15213 (USA)
2. Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439-4837 (USA)

{ital Ab} {ital initio} molecular orbital theory (Moller--Plesset perturbation theory to fourth order and new basis sets developed for Ge, As, and Se) is used to calculate the atomization energies of GeH{sub {ital n}}({ital n}=1--4), AsH{sub {ital n}}({ital n}=1--3), and SeH{sub {ital n}}({ital n}=1--2). Good agreement is found with the experimental bond dissociation energies of these hydrides derived from recent photoionization studies. The theoretical energies are combined with experimental data on the isolated atoms to determine ideal enthalpies of formation at 0 K for these hydrides, which are expected to have an accuracy of about {plus minus}3 kcal/mol ({plus minus}0.15 eV).

• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 7003227
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:3; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ARSENIC COMPOUNDS
ARSENIC HYDRIDES
ATOMIZATION
CHEMICAL BONDS
DISSOCIATION HEAT
ENTHALPY
FORMATION HEAT
GERMANIUM COMPOUNDS
GERMANIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
MOLECULAR ORBITAL METHOD
PHYSICAL PROPERTIES
REACTION HEAT
SELENIUM COMPOUNDS
SELENIUM HYDRIDES
THERMODYNAMIC PROPERTIES