ELECTRONIC STRUCTURE OF ORGANIC MOLECULES AND ORGANIC SEMICONDUCTORS.
Final rept. 1 Jul 67-31 Dec 69,
NEW YORK UNIV N Y
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A powerful, flexible system of computer programs was developed for the computation of self-consistent-field wavefunctions for small polyatomic molecules in a gaussian basis. Accurate wavefunctions were computed for water, formaldehyde, and ethylene. A preliminary investigation of the electronic structure of an ethylene dimer in the exciton model was carried out. Author
- Atomic and Molecular Physics and Spectroscopy