Approximate self-consistent field calculations of molecular potential surfaces
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Authors
Yun, Chang Sop
Subjects
Approximate self-consistent field theory
Extended Huckel molecular orbital theory
Complete neglect of differential overlap
LCAO-SCF (Linear combination of atomic orbital self-consistent field)
Force constant
Equilibrium geometry (Bond length and Bond angle)
Ground singlet and doublet states
Energy level diagram for: F2C, NH3
J. A. Pople
R. Hoffmann
Extended Huckel molecular orbital theory
Complete neglect of differential overlap
LCAO-SCF (Linear combination of atomic orbital self-consistent field)
Force constant
Equilibrium geometry (Bond length and Bond angle)
Ground singlet and doublet states
Energy level diagram for: F2C, NH3
J. A. Pople
R. Hoffmann
Advisors
Tolles, William M.
Date of Issue
1967-05
Date
May 1967
Publisher
Monterey, California. U.S. Naval Postgraduate School
Language
en_US
Abstract
The Approximate Self-Consistent Field Molecular Orbital Theory (ASCFT) with complete neglect of differential overlap (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 armnonia and the barrier 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.
Type
Thesis
Description
Series/Report No
Department
Department of Chemistry
Organization
Naval Postgraduate School
Identifiers
NPS Report Number
Sponsors
Funder
Format
Citation
Distribution Statement
Approved for public release; distribution is unlimited.
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