Theoretical investigation of the structures and relative energies of the isomer pairs HSiS/SiSH, HSiS{sup +}, and HSiS{sup -}/SiSH{sup -}
Journal Article
·
· Journal of Physical Chemistry
- Univ. of New Brunswick, Fredericton (Canada)
This paper discusses how HSiS/SiSH, HSiS{sup +}/SiSH{sup +}, and HSiS{sup -}/SiSH{sup -} geometries were optimized at the MP2 level and the relevant relative energies were recalculated using MP4 expansion and f-polarization to reveal that, in terms of stability, HSiS > SiSH and HSiS{sup +} > SiSH{sup +}. X{sup 1}A{sup prime} is the HSiS{sup -} ground state and X{sup 3}A{sup prime} for SiSH{sup -}. In terms of electron affinity, HSiS > SiS > HCO and HCS. HSiS{sup -} formation`s hydride affinity is corroborated. Vibrational frequencies, heats of formation, electron affinities, ionization potentials, dipole movements, and dissociation energies are also reported. 48 refs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 468067
- Journal Information:
- Journal of Physical Chemistry, Vol. 96, Issue 16; Other Information: PBD: 6 Aug 1992
- Country of Publication:
- United States
- Language:
- English
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