Browsing by Subject "Quantum chemistry"
Now showing items 1-2 of 2
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(Texas A&M University. Libraries, 1992)Ab initio molecular orbital techniques are utilized to investigate the electronic structure and reaction mechanism of transition metal complexes. Our calculations at the levels of the restricted Hartree-Fock (RHF) and ...
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(Texas A&M University. Libraries, 1988)Ab initio Hartree-Fock-Roothaan self-consistent-field (HFR-SCF) and generalized valence bond (GVB) geometry optimizations are used to study problems that are inaccessible to experiment. The theoretically determined molecular ...