OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

AB INITIO SCF STUDIES ON THE GROUND AND EXCITED STATES OF $SO_{2}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9933

Show full item record

Files Size Format View
1976-WC-10.jpg 88.21Kb JPEG image Thumbnail of AB INITIO SCF STUDIES ON THE GROUND AND EXCITED STATES OF $SO_{2}$

Title: AB INITIO SCF STUDIES ON THE GROUND AND EXCITED STATES OF $SO_{2}$
Creators: Lindley, D. D.; Hsu, H. L.; Pitzer, Russell M.; Shavitt, Isaiah
Issue Date: 1976
Abstract: Ab initio SCF calculations have been performed on the ground and some excited states of $SO_{2}$. The effect of various basis sets on the ground state configuration have been examined and a basis set of 11s, 7p, 2d contracted to 7s, 5p, 2d on the sulfur, 7s, 5p, 1d contracted to 5s, 3p, 1d on the oxygen atoms has been employed to map the potential surface in a qualitative way for the ground state, ($^{1}A_{1}$), and certain interesting low-lying excited states ($^{3}A_{2}, ^{3}B_{1},^{3}B_{2}, ^{1}A_{2}, ^{1}B_{1}, ^{1}B_{2}$). Geometry optimizations are reported for these states along with selected properties. An attempt will be made to relate these calculations to the complex spectra of $SO_{2}$.
URI: http://hdl.handle.net/1811/9933
Other Identifiers: 1976-WC-10
Bookmark and Share