Structure, energetics, and vibrational spectrum of H sub 3 Nter dot ter dot HOH

Journal Article · Wed Jan 10 23:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100364a035· OSTI ID:6731070

Latajka, Z; Scheiner, S ^[1]

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1. Southern Illinois Univ., Carbondale (USA)

The geometry of H{sub 3}N{center dot}{center dot}HOH is fully optimized by using a number of basis sets including 6-31G{sup **} and variants which add a second set of d-functions and a diffuse sp-shell. The internal geometries are altered very little as a result of complexation with the exception of a 0.008-{angstrom} stretch of the bridging N-H bond; N-H{center dot}{center dot}O is within 5{degree} of linearity. The electronic binding energy of the complex is 5.7 kcal/mol, 1.2 kcal/mol of which is a result of electron correlation. The calculations confirm the expected red shift and intensification of the {nu}{sub s} band of the proton donor molecule within the complex. All of the intermolecular models are calculated and used to help assign bands in the experimental spectrum.

• OSTI ID: 6731070
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:1; 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
AMMONIA
CALCULATION METHODS
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
GEOMETRY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MATHEMATICS
MOLECULAR MODELS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NUMERICAL DATA
THEORETICAL DATA