Browsing by Subject "Molecular theory"
Now showing items 1-4 of 4
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(Texas A&M University. Libraries, 1986)We develop and review complete second-order Newton-Raphson type multiconfigurational self-consistent field (MCSCF) iterative procedures based on unitary exponential operators. We discuss characteristics that an MCSCF ...
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(Texas A&M University. Libraries, 1979)In an attempt to determine the forces responsible for the conformations of small ring molecules the spectra of a series of ring molecules have been recorded and analyzed. Theoretical calculations were carried out to determine ...
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(Texas A&M University. Libraries, 1983)Ultraviolet photoelectron (PE) spectroscopy and molecular orbital (MO) calculations were performed on ((mu)(,3)-CR)Co(,3)(CO)(,9) (R = Cl,Br,I,H,Me,OMe), SCo(,3)(CO)(,9), SH(,n-1)Fe(,n)Co(,3-n)(CO)(,9) (n = 1,2,3), ...
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(Texas A&M University. Libraries, 1980)This study examines estimation procedures for physico-chemical properties of small molecules in the liquid phase. Both strongly and weakly interacting systems are considered. The halogenated methanes were chosen for the ...