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Ground and excited states of CaSH through electron propagator calculations

✍ Scribed by J.V. Ortiz

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
383 KB
Volume
169
Category
Article
ISSN
0009-2614

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✦ Synopsis

Electron propagator calculations of electron afftnities of CaSH+ produce ground and excited state energies at the optimized, C, minimum of the neutral ground state and at a C,, geometry. Feynman-Dyson amplitudes ( FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S n pseudosymmetry, corresponding excited states have unpaired electrons in orbit& displaying interference between Ca p and d functions. Above these lies a o pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with 6 pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.

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