Ab-initio and semi-Empirical methods of molecular quantum mechanics and applications to some molecular systems, 1994

Collection:
Atlanta University and Clark Atlanta University Theses and Dissertations
Title:
Ab-initio and semi-Empirical methods of molecular quantum mechanics and applications to some molecular systems, 1994
Creator:
Adeogun, Sulaimon
Date of Original:
1994-05-01
Subject:
Degrees, Academic
Dissertations, Academic
Location:
United States, Georgia, Fulton County, Atlanta, 33.749, -84.38798
Medium:
theses
dissertations
Type:
Text
Format:
application/pdf
Description:
Various methods of Quant tom Mechanics were surveyed to investigate electronic structure property of some molecular systems. Ab initio SCF and Semiempirical calculations were performed on atomic and molecular systems of interest; which are H, H', Cr, Ha, H2', CrH, CrH', CrH2, CrH2-, C2H2, CSHS, CHjOH. The Argonne National Laboratory and Gaussian 90 programs were employed for this purpose. The Ab initio calculations were at the Hartree-Fock level, while the semiempirical calculations were performed at the Modified Neglect of Diatomic Overlap (MNDO) and Austin Model 1 (AMI) level. Results obtained were consistent with experimental data, and showed that semi empirical methods are more effective for large molecular systems, where qualitative results may be sufficient. Ab initio methods which give more accurate results require significantly more computer time when compared to semiempirical procedures.
Degree type: thesis
Degree name: Master of Science (MS)
Granting institution: Clark Atlanta University
Department: Department of Physics
Advisor: Msezane, Alfred
Advisor: Banerjee, Ajit
Metadata URL:
http://hdl.handle.net/20.500.12322/cau.td:1994_adeogun_sulaimon
Holding Institution:
Atlanta University Center Robert W. Woodruff Library
Rights:
Rights Statement information

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