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A comparative study of vibrational SCF and CI wavefunctions and expectation values

โœ Scribed by Harrell Sellers

Book ID
119116068
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
763 KB
Volume
92
Category
Article
ISSN
0166-1280

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Various electronically excited states of pyrrole have been studied by ab initio SCF and CI calculations including rr -. n\* and zr -Rydberg excitatiorz Optically allowed vaIenc= type transitions are found at energies higher Thea 65 eV\_ whereas all the Iower singIet states are of Rydberg type. In ad