A comparative study of isoelectronic and isogyric reactions: Molecular orbital calculations of diatomic hydrides and halides

Journal Article · Thu Mar 22 04:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100369a021· OSTI ID:6548641

Deakyne, C A ^[1]; Liebman, J F ^[2]; Frenking, G ^[3]; Koch, W ^[4]

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1. Geophysics Lab., Hanscom AFB, MA (USA)
2. Univ. of Maryland, Baltimore (USA)
3. Universitaet Marburg (West Germany)
4. IBM Scientific Center, Heidelberg (West Germany)

MP4/6-311G(2df,2pd)//MP2/6-31G{sup **} and MPn/6-31G{sup **}//ClD/6-31G{sup **} (n = 2-4) calculations have been carried out for HeF{sup +}, NeF{sup +}, ArF{sup +}, ArH{sup +}, HCl, HCl{sup +}, ClF, Cl{sub 2}, HF, HF{sup +}, F{sub 2}, H{sub 2}, and H{sub 2}{sup +}. Structures, vibrational frequencies, ionization potentials, reaction enthalpies, and triplet vs singlet energies (for HeF{sup +}, NeF{sup +}, and ArF{sup +}) have been examined. The reactions considered include hydrogenolysis and bond dissociation reactions.

• OSTI ID: 6548641
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:6; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
CHEMICAL REACTIONS
DATA
ENERGY LEVELS
EXCITED STATES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NUMERICAL DATA
THEORETICAL DATA
VIBRATIONAL STATES