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Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States

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dc.contributor.author Chattopadhyay, Sudip
dc.contributor.author Chaudhuri, R. K
dc.contributor.author Mahapatra, Uttam Sinha
dc.date.accessioned 2012-01-18T16:17:49Z
dc.date.available 2012-01-18T16:17:49Z
dc.date.issued 2011-10
dc.identifier.citation ChemPhysChem, Vol. 12, No. 15, pp. 2791–2797 en
dc.identifier.uri http://hdl.handle.net/2248/5668
dc.description Restricted Access en
dc.description.abstract We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) and IVO-CASCI-based multireference Møller–Plesset perturbation theory (MRMPPT) calculations with an aim to elucidate the electronic structure of tetramethyleneethane (TME) in its lowest singlet and triplet state and to quantify their order and extent of splitting. The potential surfaces of singlet and triplet states for the twisting of TME are also studied. We found that the triplet state is higher in energy than the singlet one in the whole range of twisting angles with the energy gap minimum at a twisting angle of about 45°. Harmonic vibrational frequencies of TME have also been calculated for both the states. We also report the ground to first excited triplet state transition energies. Our results are analyzed with respect to the results available in the literature to illustrate the efficacy of our methods employed. We also demonstrate that the spin character of the ground state of disjoint, TME-like diradicals can be manipulated by using appropriate selection of annulenic spacer to separate the allyl groups of TME. en
dc.language.iso en en
dc.publisher John Wiley & Sons en
dc.relation.uri http://dx.doi.org/10.1002/cphc.201100430 en
dc.rights © John Wiley & Sons en
dc.subject Ab initio calculations en
dc.subject Computational chemistry en
dc.subject Correlation energies en
dc.subject Electronic structures en
dc.subject Radicals en
dc.title Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States en
dc.type Article en

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