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Rovibronic States in the X2Π State of the CCS− Anion
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D. Panten
Published/Copyright:
September 25, 2009
Abstract
Three-dimensional potential energy functions have been generated ab initio for the X2Π electronic ground state of CCS− and used in variational Renner–Teller calculations including electron spin. Rovibronic levels (J=P) for J≤5/2 are given for energies up to 4000cm−1. The pattern of the levels is compared with that of CCO−. In the case of CCS− the quartic force fields, equilibrium geometry, electric dipole moment, the electronic affinity and the Franck–Condon factors for the X2Π(CCS−) → X3Σ− (CCS) photodetachment spectrum are calculated.
Published Online: 2009-9-25
Published in Print: 2003-3-1
© 2003 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- The Characterization of Metal–Metal Bonds in Unsaturated Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix
- Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide
- Rovibronic States in the X2Π State of the CCS− Anion
- Ab initio MRD-CI Study of the Electronic Spectrum of Tribromomethanol Br3COH and the Photofragmentation along Br–C and C–O Cleavage
- Theoretical Study of the Dissociation and Isomerization of NCS
- Theoretical Study of the Vertical Electronic Spectra, Electron-Spin g-Factors and Hyperfine Coupling Constants of the (C2v) Cyclic Radicals C3+, Si3+, C3− and Si3−
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Articles in the same Issue
- The Characterization of Metal–Metal Bonds in Unsaturated Binuclear Homoleptic Transition Metal Carbonyls. The Compliance Matrix
- Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide
- Rovibronic States in the X2Π State of the CCS− Anion
- Ab initio MRD-CI Study of the Electronic Spectrum of Tribromomethanol Br3COH and the Photofragmentation along Br–C and C–O Cleavage
- Theoretical Study of the Dissociation and Isomerization of NCS
- Theoretical Study of the Vertical Electronic Spectra, Electron-Spin g-Factors and Hyperfine Coupling Constants of the (C2v) Cyclic Radicals C3+, Si3+, C3− and Si3−
- Measurement of the 129Xe NMR Chemical Shift of Supercritical Xenon
