Quantum-chemical calculation of the potential surface of the OCN -H2O interaction

Journal Article · Tue Jul 01 04:00:00 EDT 1986 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00763559· OSTI ID:6424206

Baranovskii, V I; Sizova, O V; Ivanova, N V; Ermolaeva, T T

The potential surface of the OCN -H2O interaction has been calculated by the SCF-MO method in the 4-31 G basis. It has been established that structures with one hydrogen bond formed by the terminal atoms of OCN are the most stable structures. The energies of the hydrogen bond, as well as the force constants and frequencies of the vibrations corresponding to the stretching of the hydrogen bond, have been calculated for a number of structures. The potential of the OCN -H2O interaction has been represented in an analytical form.

• Research Organization: A.A. Zhdanov Leningrad State Univ., USSR
• OSTI ID: 6424206
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:1; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
BOND LENGTHS
CARBONIC ACID DERIVATIVES
CHEMICAL BONDS
CONFIGURATION INTERACTION
CORRELATIONS
CYANATES
DIMENSIONS
EFFECTIVE CHARGE
ELECTROLYTES
ELECTRON CORRELATION
ELECTRON DENSITY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTROSTATICS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
HYDRATES
HYDRATION
HYDROGEN
HYDROGEN COMPOUNDS
INTERATOMIC FORCES
INTERMOLECULAR FORCES
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
NITROGEN COMPOUNDS
NONMETALS
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
POTENTIALS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SOLVATION
VALENCE
VIBRATIONAL STATES
WATER