An AB Initio Study of Some Nitrogen-Containing Molecules
Swartz, Timothy J.
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An AB 1nitio procedure which involves first the optimization of the nonlinear parameters of a set of floating spher1cal gaussian orbitals in molecular fragments 1s described. These fragments and their associated orbitals are then combined into large molecules using a self-consistent- field method. Certain pred1cted properties such as bond length, bond angle, rotational barr1er and molecular orbital energy level order1ng of the nitrogen-contain1ng prototype molecules, methylamine, dimethylamine, hydrazine, methylenimine, pyr1dine, pyrazine and pyrrole are examined to determine the adequacy of two fragment types. Comparisons are made with other theoretical works employing single gaussian ponds and others using linear combinations of gaussian functions to approx1mate Slater-type orbitals. The fragments used in this study although showing some improvements 1n molecules with a C-N bond are generally comparable to the results of earlier works.