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Volumn 105, Issue 24, 1996, Pages 11091-11099

Binding energy of the ring form of (H2O)6: Comparison of the predictions of conventional and localized-orbital MP2 calculations

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Indexed keywords


EID: 0001759977     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472910     Document Type: Article
Times cited : (104)

References (70)
  • 35
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    • J. Phys. Chem. 97, 11227 (1993).
    • (1993) J. Phys. Chem. , vol.97 , pp. 11227
  • 44
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    • The 6-311G(2d,p) basis set used in these studies combined the 6-311G basis set {R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980)} with primitive polarization functions Ref. 31.
    • (1980) J. Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 47
    • 85033049747 scopus 로고    scopus 로고
    • note
    • The basis set designated as aug-cc-pVDZ* differs from that employed in Refs. 14 and 15 in that the diffuse s function has been omitted from the hydrogen basis set.
  • 50
    • 85033056748 scopus 로고    scopus 로고
    • MOLPRO 96 is a package of ab initio programs written by H. J. Werner and P. J. Knowles, with contributions from J. Amlof, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor
    • MOLPRO 96 is a package of ab initio programs written by H. J. Werner and P. J. Knowles, with contributions from J. Amlof, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor.
  • 54
    • 85033059689 scopus 로고    scopus 로고
    • note
    • 2 value is 3 to 4 kcal/mol larger in magnitude than those obtained with the more flexible basis sets.
  • 55
    • 0041690600 scopus 로고    scopus 로고
    • note
    • max corresponds to the l value of the highest angular momentum function in the basis set. This was originally introduced by Klopper [W. Klopper, J. Chem. Phys. 102, 6168 (1995)] and has been previously applied to the water dimer by Xantheas (Ref. 1).
  • 56
    • 4243553426 scopus 로고
    • The BeckeLYP functional combines Becke's 1988 exchange functional [A. D. Becke, Phys. Rev. A 38, 3098 (1988)] with the Lee-Yang-Parr correlation functional
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 58
    • 0000189651 scopus 로고
    • The BeckeSLYP functional combines Becke's 1993 hybrid exchange functional [A. D. Becke J. Chem. Phys. 98, 5648 (1993)]
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 69
    • 5944261746 scopus 로고
    • The Becke-Perdew functional combines Becke's 1988 exchange functional with Perdew's 1986 correlation functional [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)].
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 70
    • 85033071133 scopus 로고    scopus 로고
    • note
    • The reported BeckeSLYP value was obtained at the MP2/6-31G[2d,p] optimized geometry. Nearly the same BeckeSLYP binding energy is obtained at the MP2/aug-cc-pVDZ* optimized geometry (Ref. 47).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.