CHARGE DISTRIBUTIONS IN EXCITED AND IONIZED STATES OF DIATOMIC MOLECULES.

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1965

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Ohio State University

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Electron density maps for orbitals of selected ionized and excited states of N2,O2,NO and CO are presented and discussed. A comparison is made in each case with ground state charge distributions. The wavefunctions thus represented are the single-determinant spin-polarized SCF-LCAO-MO's obtained1,2 using a limited basis set of Slater AO's.

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1 E. J. DeLorenzo and R. C. Sahni, Symposium on Molecular Structure and Spectroscopy, Columbus, Ohio, June, 1964, Papers H2 and H3. 2 R. C. Sahni and E. J. DeLorenzo, J. Chem. Phys., in press.


Author Institution: Chemistry Department, Itek Corporation

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http://hdl.handle.net/1811/14901

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1960-1969