1993
DOI: 10.1016/0009-2614(93)80127-b
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A theoretical study of the cytosine excimer state

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Cited by 5 publications
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“…A small amount (0.18 electron) of transfer was found using the smaller CI basis. 33 As has been noted before,38 the bond order and bond length results in Tables 3 and 4 show that excitation in the S, state of the C monomer is delocalized over the diene fragment N,-C, -Cj -C6; excitation leads to large bond order loss in the N,-C, and Cj-C6 bonds (nominally the double bonds of the ground state valence bond structure) while there is a large increase in bond order for the C,-Cj bond. If in the excimer the excitation were evenly shared by the two monomers one would expect to see the same pattern, but reduced by about a half.…”
Section: Wavefunctions and Geometrvmentioning
confidence: 99%
“…A small amount (0.18 electron) of transfer was found using the smaller CI basis. 33 As has been noted before,38 the bond order and bond length results in Tables 3 and 4 show that excitation in the S, state of the C monomer is delocalized over the diene fragment N,-C, -Cj -C6; excitation leads to large bond order loss in the N,-C, and Cj-C6 bonds (nominally the double bonds of the ground state valence bond structure) while there is a large increase in bond order for the C,-Cj bond. If in the excimer the excitation were evenly shared by the two monomers one would expect to see the same pattern, but reduced by about a half.…”
Section: Wavefunctions and Geometrvmentioning
confidence: 99%