
Accession Number : AD0821041
Title : APPROXIMATE SELFCONSISTENT FIELD CALCULATIONS OF MOLECULAR POTENTIAL SURFACES.
Descriptive Note : Master's thesis,
Corporate Author : NAVAL POSTGRADUATE SCHOOL MONTEREY CA
Personal Author(s) : Yun, Chang Sop
Report Date : MAY 1967
Pagination or Media Count : 98
Abstract : The Approximate SelfConsistent Field Molecular Orbital Theory (ASCFT) with complete neglect of differential overlay (CNDO) has been applied to the calculation of electronic structure for several selected molecules in this text. The theory leads to calculated equilibrium geometry configurations and the barrier to internal rotation of ethane, inversion barrier of ammonia and the barried for cis to trans conversion for difluorodiazine. These results are in reasonable agreement with experimental values in most cases. The stretching force constants are higher than experimental values by a factor of approximately two. The orbital energy levels for ammonia and for oxygen difluoride as a function of bond angles were in reasonable agreement with the full LCAOSCF Calculations. A variation of parameters to find a new set of parameters was attempted with unsuccessful results. The Extended Huckel Theory (EHT) can be applied to aliphatic hydrocarbons but its application to nonhydrocarbon molecules is quite limited.
Descriptors : *FIELD THEORY), (*MOLECULAR STRUCTURE, (*MOLECULAR ORBITALS, MOLECULAR STRUCTURE), ELECTRONS, AMMONIA, HYDROCARBONS, EQUILIBRIUM(PHYSIOLOGY), WATER, HYDROGEN PEROXIDE, DIATOMIC MOLECULES, COMPUTER PROGRAMS, MOLECULAR ORBITALS, METHANE, MATRICES(MATHEMATICS), GEOMETRY, QUANTUM THEORY, TRANSFORMATIONS(MATHEMATICS), THESES.
Subject Categories : Electricity and Magnetism
Nuclear Physics & Elementary Particle Physics
Distribution Statement : APPROVED FOR PUBLIC RELEASE