a Quantum Chemical Study of Familiar and Exotic Low-Lying Singlet and Triplet States of CH2, CF2, and Chf

Details a Quantum Chemical Study of Familiar and Exotic Low-Lying Singlet and Triplet States of CH2, CF2, and Chf a Quantum Chemical Study of Familiar and Exotic Low-Lying Singlet and Triplet States of CH2, CF2, and Chf

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confeti13x&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Computer Science

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Scientific paper

High level MRCI and RCCSD(T) calculations using triple and quadruple zeta quality correlation consistent basis sets were used to study the low-lying singlet and triplet states of CH2, CF2, and CHF. The bonding in carbon was found to be very similar to that of sulfur, where there is also a competition between states that form through normal covalent bonding and recoupled pair bonding. The recoupled pair bonding model was used to investigate these states systematically to see how closely they resemble the behavior of SF2, which has a 1A1 ground state and 3B1 and 3A2 excited states. In addition to accounting for the separations and ordering of the lowest singlet and triplet states of each species, the less-studied 3A2 states of CH2 and CF2 and the 3A^" state of CHF were investigated and compared to gain insight into the underlying reasons for the energetic and bonding differences between these species. Interestingly, the 3A2 state of CH2 is a cyclic structure, the 3A2 state of CF2 is bent but not cyclic (resembling the same state of SF_2), and the analogous minimum structure on the 3A^" surface of CHF is a C---HF complex.

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