ELECTRONIC STRUCTURE OF ORGANIC MOLECULES AND ORGANIC SEMICONDUCTORS.
Final rept. 12 Feb 64-30 Jun 67,
NEW YORK UNIV N Y
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Accurate self-consistent-field functions were computed for several small polyatomic molecules, including benzene, in a basis of Gaussian functions. All multicenter molecular integrals were calculated and the core electrons explicitly included. This work represents the first step in the theoretical study of the electronic structure of molecular crystals. Author
- Atomic and Molecular Physics and Spectroscopy
- Solid State Physics