Published March 1986
| Version v1
Journal article
Investigation of the intermolecular interaction in the ethylene dimer by a modified CNDO method
Creators
- 1. L.Ya. Karpov Scientific-Research of Physical Chemistry, Moscow, USSR
Description
The interaction energy of the ethylene dimer has been calculated for two orientations of the molecules in a modified CNDO method with consideration of the super-position error of the basis set. A comparison with the results of perturbation-theory calculations and nonempirical calculations has been made. The satisfactory agreement between these results and a significant improvement over the CNDO/2 method has been noted
Additional details
Publishing Information
- Journal Title
- Theor. Exp. Chem. (Engl. Transl.)
- Journal Volume
- 21
- Journal Issue
- 5
- Series
- Theor. Exp. Chem. (Engl. Transl.).
- Journal Page Range
- 505-512
- ISSN
- 0040-5760
- CODEN
- TEXCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19014832
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOMIC MODELS; BINDING ENERGY; C CODES; COMPUTERIZED SIMULATION; CORRECTIONS; DIMERS; ELECTRONIC STRUCTURE; ELECTROSTATICS; ETHYLENE; I CODES; INTERACTION RANGE; INTERMOLECULAR FORCES; KINETIC ENERGY; MATRIX ELEMENTS; MOLECULAR MODELS; MOLECULAR STRUCTURE; PERTURBATION THEORY; QUANTUM MECHANICS; RESONANCE INTEGRALS
- Descriptors DEC
- ALKENES; COMPUTER CODES; DISTANCE; ENERGY; HYDROCARBONS; INTEGRALS; MATHEMATICAL MODELS; MECHANICS; ORGANIC COMPOUNDS; SIMULATION
Optional Information
- Notes
- Translated from Teor. Eksp. Khim.; 21: No.5, 529-535(Sep-Oct 1985).