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Digitale Medien

Electronic structures of the S2O and S3 isomers: an ab initio CI study (1988)

Fueno, Takayuki ; Buenker, Robert J.

Springer

Theoretical chemistry accounts 73 (1988), S. 123-134

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Details

ISSN: 1432-2234

Schlagwort(e): Disulfur oxide (S2O) ; Thiozone (S3) ; Vertical excitation ; Ring closure ; CI calculations

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The electronic structures of the S2O and S3 isomers have been dealt with by the multireference double-excitation (MRD) configuration-interaction (CI) calculations, using contracted [5s3p1d] and [4s2p1d] basis functions for the S and O atoms, respectively. The ground-state geometries for the SOS (symmetric chain), S2O (symmetric ring) and SSO (unsymmetric chain) are optimized, and their vertical singlet excitation energies are calculated. It is found that SSO is the most stable of the three isomers and that the ground state (1A1) of the S2O (ring) is correlated with the excited states of SOS (21A1) and SSO (31A′). The chain and ring isomers of S3 have been treated in a similar manner. Energetics for the ring closure of the O3, SO2, SSO and S3 chain molecules are discussed on a unified ground.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00528199

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