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Volumn 111, Issue 11, 1999, Pages 4893-4905

Topological analysis of the molecular electrostatic potential

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EID: 0001617479     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479749     Document Type: Article
Times cited : (118)

References (90)
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    • 0010674943 scopus 로고
    • R. K. Pathak and S. R. Gadre, J. Chem. Phys. 93, 1770 (1990); H. Silberbach, ibid. 94, 8638 (1991); S. R. Gadre, S. A. Kulkarni, and R. K. Pathak, ibid. 94, 8639 (1991).
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    • Silberbach, H.1
  • 39
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    • R. K. Pathak and S. R. Gadre, J. Chem. Phys. 93, 1770 (1990); H. Silberbach, ibid. 94, 8638 (1991); S. R. Gadre, S. A. Kulkarni, and R. K. Pathak, ibid. 94, 8639 (1991).
    • (1991) J. Chem. Phys. , vol.94 , pp. 8639
    • Gadre, S.R.1    Kulkarni, S.A.2    Pathak, R.K.3
  • 49
    • 0001490242 scopus 로고
    • edited by Z. B. Maksić Springer, Berlin
    • A. J. Stone, in Theoretical Models of Chemical Bonding, edited by Z. B. Maksić (Springer, Berlin, 1991), Part 4, p. 103.
    • (1991) Theoretical Models of Chemical Bonding , Issue.4 PART , pp. 103
    • Stone, A.J.1
  • 69
    • 85034128323 scopus 로고    scopus 로고
    • note
    • For some systems 5 Bohr can be to small. For example, critical points as far as 13 Bohr from cubane were found (see Sec. VI).
  • 70
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    • note
    • The critical points of the scalar field U(R) are the zeros of the vector field ∇U(R), i.e., the negative electric field. The following argumentation is based on the theory of gradient vector fields in the framework of differential topology [see, e.g., V. Guillemin and A. Pollack, Differential Topology (Prentice-Hall, New Jersey, 1974)]. In order to apply this theory, the critical points of the MEP have to be substituted by the zeros of the negative electric field.
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    • J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); 45, 13244 (1992).
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    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 7406(E) (1986).
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    • E
    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 34, 7406(E) (1986).
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