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- W2352711032 abstract "Ab initio Hartree-Fock theory at the aug-cc-pvtz level is used to investigate the equilibrium structures and isomerization of HSOF system. All of the transition states have been calculated and confirmed by the intrinsic reaction coordinate (IRC). Four equilibrium structures, HSOF, HOSF, SO(H)F and OS(H)F, are predicted in this paper. Though OSF2 has been observed experimentally, the present calculated results suggest that the linear form isomer, HOSF, is more stable than OS(H)F by 35.2 kJ/mol. The linear form HSOF and the branched SO(H)F isomer are more unstable and the computed relative energies are 318.3 and 510.0 kJ/mol, respectively with respect to HOSF isomer corrected with zero point vibrational energy." @default.
- W2352711032 created "2016-06-24" @default.
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- W2352711032 date "2005-01-01" @default.
- W2352711032 modified "2023-09-25" @default.
- W2352711032 title "A Theoretical Study on the Isomerization of HSOF System" @default.
- W2352711032 hasPublicationYear "2005" @default.
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