The singlet–triplet energy separation in silylene
- 1 November 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (9), 5117-5119
- https://doi.org/10.1063/1.451704
Abstract
MCSCF calculations followed by large scale configuration interaction, comparable with the best done for isovalent methylene, give a singlet–triplet splitting in silylene of 21.0±1 kcal/mol. The singlet is the lower energy state. Structural parameters for the as yet unobserved triplet are re =1.48±0.005 Å and θe =118.5±1°.Keywords
This publication has 12 references indexed in Scilit:
- The low-lying states of silyleneChemical Physics Letters, 1984
- Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga)The Journal of Chemical Physics, 1983
- A reinterpretation of the CH−2 photoelectron spectrumThe Journal of Chemical Physics, 1983
- X̃ 1A1, ã 3B1, and à 1B1 electronic state of silylenes. Structures and vibrational frequencies of SiH2, and SiHF, and SiF2Chemical Physics Letters, 1983
- Laser photoelectron spectroscopy of CH2−, and the singlet–triplet splitting in methyleneThe Journal of Chemical Physics, 1981
- One- and two-configuration Hartree-Fock limit predictions for the singlet-triplet separation in methylene and silyleneJournal of the American Chemical Society, 1976
- Laser photoelectron spectrometry of methylene(1-). Singlet-triplet splitting and electron affinity of methyleneJournal of the American Chemical Society, 1976
- Laser photoelectron spectrometry of the negative ions of silicon and its hydridesThe Journal of Chemical Physics, 1975
- Configuration interaction calculations on the nitrogen moleculeInternational Journal of Quantum Chemistry, 1974
- The absorption spectrum of the free SiH2 radicalCanadian Journal of Physics, 1968