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Theoretical analysis of the triplet excited states of difluorosilylene. A density functional study

✍ Scribed by Attila Bérces; Marek Z. Zgierski

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
529 KB
Volume
257
Category
Article
ISSN
0009-2614

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✦ Synopsis

We calculated the geometry and vibrational frequencies of the ground ~A~ and first excited 3B~ states of SiF2 by local and gradient corrected density functional methods. Further, we have determined the geometry, adiabatic and vertical excitation energies of SiF2 in 3A2 and 3B2 states. We have also simulated the vibrational fine structure of the emission and absorption spectrum based on Frank Condon principles between the ground and first triplet and singlet excited states. The results of the calculations is compared to the available experimental and theoretical data. * Issued as NRCC No. 39103.

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