Published September 1988
| Version v1
Journal article
Theoretical study of the fragmentation and reactivity of Sn molecules, where n ≤ 8
Creators
- 1. V. Kapsukas Vil'nyus State Univ. (USSR)
Description
The heats of formation and the reactivity indices of sulfur fragments containing a small number of atoms have been calculated by the MINDO/3 semiempirical quantum-chemical method. The heats of formation obtained have been compared with the results of MNDO calculations and with experimental data. It has been shown that the open fragments have a high reactivity and that an S2 molecule in a triplet state can be formed already in the first step of the decomposition of an S8 ring
Additional details
Publishing Information
- Journal Title
- Journal of Structural Chemistry (English Translation)
- Journal Volume
- 29
- Journal Issue
- 2
- Series
- J. Struct. Chem. (Engl. Transl.).
- Journal Page Range
- 182-186
- ISSN
- 0022-4766
- CODEN
- JSTCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20080658
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Translation
- Descriptors DEI
- ACTIVATION ENERGY; ATOMIC MODELS; BINDING ENERGY; BOND ANGLE; BOND LENGTHS; CHARGE DISTRIBUTION; CHEMICAL BONDS; ELECTRONIC STRUCTURE; EXCITED STATES; FORMATION HEAT; GROUND STATES; MOLECULAR MODELS; MOLECULAR STRUCTURE; MOLECULES; OPTIMIZATION; PYROLYSIS; QUANTUM MECHANICS; RUBBERS; SULFUR; SULFUR IONS; TRIPLETS; VULCANIZATION
- Descriptors DEC
- ATOMIC IONS; CHARGED PARTICLES; CHEMICAL REACTIONS; DECOMPOSITION; ELASTOMERS; ELEMENTS; ENERGY; ENERGY LEVELS; ENTHALPY; IONS; MATHEMATICAL MODELS; MECHANICS; MULTIPLETS; NONMETALS; ORGANIC COMPOUNDS; ORGANIC POLYMERS; PHYSICAL PROPERTIES; POLYMERS; REACTION HEAT; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- Translated from Zh. Strukt. Khim.; 29: No. 2, 19-23(Mar-Apr 1988). Cover-to-cover translation of Zhurnal Strukturnoj Khimii (USSR).