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AB INITIO CALCULATION OF $^{1.3}n\pi^{\ast}$ STATES IN CYCLOBUTANEDJONE

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/11561

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Title: AB INITIO CALCULATION OF $^{1.3}n\pi^{\ast}$ STATES IN CYCLOBUTANEDJONE
Creators: Baiardo, Joseph; Vala, Martin
Issue Date: 1981
Abstract: Ab initio calculations at the RHF-SCF level have been curried out for the 4 vertical transitions to $^{1,3}n\pi^{*}$ states of cyclobutanedine (CBD) and $tetramethylcyclobutanedione^{1}$. In CBD localization of the $excitation^{2}$ (symmetry breaking) on one of the carbonyl groups occurs when the $D_{2}h$ symmetry restriction on the wavefunction is relaxed to $C_{s}$, keeping the nuclear framework in $D_{2}h$. This causes the vertical excitation energy to the first $^{1,3}n\pi^{*}$ $(A_{u})$ states to decrease form 6.08 and 5.87cv to 3.43and 3.09ev, respectively. Electron density distributions in these states $(A_{u})$ indicates that a distortion of the molecular framework form $D_{2}h$ in the ground state to $C_{2}v$ in the $^{1.3}n\pi^{*}$ $(A_{u})$ excited states is likely to occur.
URI: http://hdl.handle.net/1811/11561
Other Identifiers: 1981-MH-1
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