Published May 1986
| Version v1
Journal article
Quantum-chemical study of the interactions between cyanide ions and water molecules
- 1. A.A. Zhdanov State Univ., Leningrad, USSR
Description
Nonepirical MO SCF calculations have been performed in the 4-31 G basis to examine the interactions of CN- ions with H2O 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 H2O system
Additional details
Publishing Information
- Journal Title
- J. Struct. Chem. (Engl. Transl.)
- Journal Volume
- 26
- Journal Issue
- 6
- Series
- J. Struct. Chem. (Engl. Transl.).
- Journal Page Range
- 864-867
- ISSN
- 0022-4766
- CODEN
- JSTCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 18093457
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ANIONS; ATOMIC MODELS; BINDING ENERGY; BOND ANGLE; BOND LENGTHS; CHARGE DISTRIBUTION; CHEMICAL BONDS; COMPUTERIZED SIMULATION; CONFIGURATION INTERACTION; CYANIDES; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; G CODES; HYDRATES; HYDROGEN; HYDROGEN TRANSFER; INTERATOMIC FORCES; LCAO METHOD; M CODES; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE; QUANTUM MECHANICS; SELF-CONSISTENT FIELD; SPIN ORIENTATION; VALENCE; VIBRATIONAL STATES; WATER
- Descriptors DEC
- CHARGED PARTICLES; COMPUTER CODES; ELEMENTS; ENERGY; ENERGY LEVELS; EXCITED STATES; HYDROGEN COMPOUNDS; IONS; MATHEMATICAL MODELS; MECHANICS; NONMETALS; ORIENTATION; OXYGEN COMPOUNDS; POLAR SOLVENTS; SIMULATION; SOLVENTS
Optional Information
- Notes
- Translated from Zh. Strukt. Khim.; 26: No.6, 37-41(Nov-Dec 1985). Cover-to-cover translation of Zhurnal Strukturnoj Khimii (USSR).