Accession Number : AD0821041

Title :   APPROXIMATE SELF-CONSISTENT 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 Self-Consistent 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 LCAO-SCF 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 non-hydrocarbon 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