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author:

Chen, WK (Chen, WK.) [1] (Scholars:陈文凯) | Cao, MJ (Cao, MJ.) [2] | Liu, SH (Liu, SH.) [3] | Li, Y (Li, Y.) [4] (Scholars:李奕) | Li, JQ (Li, JQ.) [5] | Yang, YC (Yang, YC.) [6]

Indexed by:

SCIE PKU CSCD

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. 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.

Keyword:

ab initio HSOF isomerization quantum chemistry transition-state

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] State Key Lab Struct Chem, Fujian 350002, Peoples R China
  • [ 3 ] Chengdu Univ Informat Technol, Dept Earth & Environm Sci, Chengdu 610041, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, WK]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2005

Issue: 3

Volume: 24

Page: 319-323

0 . 6 6 9

JCR@2005

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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