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Volumn 105, Issue 19, 1996, Pages 8754-8768

Global three-dimensional potential energy surfaces of H2S from the ab initio effective valence shell Hamiltonian method

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000801967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472735     Document Type: Article
Times cited : (49)

References (64)
  • 22
    • 85033057160 scopus 로고
    • Ph.D. dissertation, University of Washington
    • L. B. Clark, Ph.D. dissertation, University of Washington, 1963.
    • (1963)
    • Clark, L.B.1
  • 25
    • 85033067830 scopus 로고    scopus 로고
    • Information on the basis set used in the CEPA calculations is unavailable, and consequently it is difficult to assess their quality
    • Information on the basis set used in the CEPA calculations is unavailable, and consequently it is difficult to assess their quality.
  • 56
    • 84986468715 scopus 로고
    • This basis is augmented by the same polarization and diffuse functions which are used in the smaller basis, as well as with a set of diffuse d functions with exponents 0.02 and f polarization functions with exponents 0.75. The H atoms use the smaller basis set, augmented by the diffuse s function of Clark [from J. Comp. Chem. 4, 294 (1983)] with an exponent of 0.36, diffuse p functions with exponent 0.36, and a set of d polarization functions with exponents 0.1.
    • (1983) J. Comp. Chem. , vol.4 , pp. 294
  • 63
    • 85033048240 scopus 로고    scopus 로고
    • note
    • SH range from 2.0 a.u. to 3.0 a.u. in increments of 0.1 a.u., while from 3.0 to 5.0 a.u. the increments are 0.25 a.u. The symmetric stretch has points covering the range of 2.0 a.u. to 3.0 a.u. in increments of 0.1 a.u., while from 3.25 to 4.5 a.u. the increments are 0.25 a.u. (3) Several additional points have been computed near the ground state equilibrium position and near the H-SH dissociation limit.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.