Quantum-mechanical calculation of equilibrium geometry and force constants of complex polycyclic molecules

Journal Article · Mon Sep 01 00:00:00 EDT 1986 · J. Struct. Chem. (Engl. Transl.); (United States)

OSTI ID:6164261

Shatokhin, S A; Gribov, L A; Perelygin, I S

Equilibrium molecular geometries have been calculated for cyclopropane, cyclobutane, cubane, and certain propellanes, using an algorithm for automatic construction of a system of independent optimization coordinates in the approximation of the semiempirical MINDO/3 method. In the vicinity of the energy minimum that was found, for all of these molecules, parameters of the potential function have been determined, assigned in a system of dependent natural coordinates. Calculations procedures are set forth, along with the principles used in selecting the significant potential constants with the presence of interrelationships among the internal geometric characteristics of the molecules.

• Research Organization: Aviation Institute, Ufa, USSR
• OSTI ID: 6164261
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Vol. 27:2; Other Information: Translated from Zh. Strukt. Khim.; 27: No.2, 22-27(Mar-Apr 1986)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
POLYATOMIC MOLECULES
ATOMIC MODELS
ELECTRONIC STRUCTURE
MOLECULAR MODELS
MOLECULAR STRUCTURE
ACCURACY
ALGORITHMS
BOND ANGLE
BOND LENGTHS
BUTANE
COMPUTERIZED SIMULATION
CYCLOALKANES
DEFORMATION
EQUILIBRIUM
INTERATOMIC FORCES
LEAST SQUARE FIT
M CODES
OPTIMIZATION
POTENTIALS
PROPANE
PROPELLANTS
QUANTUM MECHANICS
SYMMETRY
VIBRATIONAL STATES
ALKANES
COMPUTER CODES
DIMENSIONS
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
LENGTH
MATHEMATICAL LOGIC
MATHEMATICAL MODELS
MAXIMUM-LIKELIHOOD FIT
MECHANICS
MOLECULES
NUMERICAL SOLUTION
ORGANIC COMPOUNDS
SIMULATION
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory