Quantum-chemical study of the interactions between cyanide ions and water molecules
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
Nonempirical MO SCF calculations have been performed in the 4-31 G basis to examine the interactions of CN/sup -/ ions with H/sub 2/O molecules. The most stable geometrical configurations have been used in calculating the force constants of the C-N and hydrogen-bond stretching vibrations and of the deformation vibration for the H...N-C (H...C-N) angle. The frequencies of the corresponding vibrations have been determined. The results are compared with data obtained for the uncharged HCN x H/sub 2/O system.
- Research Organization:
- A.A. Zhdanov State Univ., Leningrad, USSR
- OSTI ID:
- 6181515
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 26:6; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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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
ANIONS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHARGE DISTRIBUTION
CHARGED PARTICLES
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CONFORMATIONAL CHANGES
CYANIDES
DIMENSIONS
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
G CODES
HYDRATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INTERATOMIC FORCES
IONS
LCAO METHOD
LENGTH
M CODES
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NONMETALS
ORIENTATION
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SIMULATION
SPIN ORIENTATION
VALENCE
VIBRATIONAL STATES
WATER
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANIONS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CHARGE DISTRIBUTION
CHARGED PARTICLES
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CONFORMATIONAL CHANGES
CYANIDES
DIMENSIONS
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
G CODES
HYDRATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INTERATOMIC FORCES
IONS
LCAO METHOD
LENGTH
M CODES
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NONMETALS
ORIENTATION
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SIMULATION
SPIN ORIENTATION
VALENCE
VIBRATIONAL STATES
WATER