Published January 1995
| Version v1
Journal article
Ion-built-in covalent-cyclic model in the MNDO calculations of intermolecular interactions in heterogeneous systems
- 1. Volgogradskij Gosudarstvennyj Univ., Volgograd (Russian Federation)
Description
The MNDO calculation scheme has been modified for the case of a cyclic cluster model for periodic infinite structure (polymers, crystals). Two methods of presetting cyclic boundary conditions are suggested. In the framework of the approximations suggested an expression for total energy of ion-built-in covalent-cyclic cluster, required for optimization of geometry of objects simulated, has been obtained. The method has been used for the calculation of boron nitride hexagonal structure. 21 refs.; 2 tabs
Additional details
Additional titles
- Original title (Russian)
- Модел' ионно-встроенного ковалентно-циклического кластера в MNDO-расчетах межмолекулярных взаимодействий в генетрогенных системах
Publishing Information
- Journal Title
- Zhurnal Fizicheskoj Khimii
- Journal Volume
- 69
- Journal Issue
- 1
- Journal Page Range
- p. 189-192.
- ISSN
- 0044-4537
- CODEN
- ZFKHA9
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 26076264
- Subject category
- S36: MATERIALS SCIENCE; S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BORON NITRIDES; CALCULATION METHODS; CLUSTER MODEL; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; HEXAGONAL LATTICES; MOLECULES
- Descriptors DEC
- BORON COMPOUNDS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; MATHEMATICAL MODELS; NITRIDES; NITROGEN COMPOUNDS; NUCLEAR MODELS; PNICTIDES