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Volumn 19, Issue 13, 1998, Pages 1482-1493

Atomic radii: Incorporation of solvation effects

Author keywords

Atomic radii; Electrostatics; Solute cavity; Solvation; Solvent interaction potential

Indexed keywords


EID: 84961983740     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199810)19:13<1482::AID-JCC5>3.0.CO;2-M     Document Type: Article
Times cited : (24)

References (74)
  • 20
    • 20544433165 scopus 로고
    • A Bondi, J. Phys. Chem., 68, 441 (1964). Atomic radii are H = 1.2, C = 1.70, N = 1.55, O = 1.52, and F = 1.47 Å.
    • (1964) J. Phys. Chem. , vol.68 , pp. 441
    • Bondi, A.1
  • 50
    • 37049055868 scopus 로고
    • A. D. Buckingham, Disc. Faraday Soc., 24, 151 (1957). See also J. O'M. Bockris and A. K. M. Reddy, Modern Electrochemistry 1, Plenum, New York, 1970.
    • (1957) Disc. Faraday Soc. , vol.24 , pp. 151
    • Buckingham, A.D.1
  • 53
    • 84962348000 scopus 로고    scopus 로고
    • note
    • In the process of minimization, the radii of each atom is incremented in turn until the total mismatch increases from the previous step. Following this, the radii are decremented until the mismatch again increases. This process is repeated with decreasing increments until the desired accuracy is obtained.
  • 58
    • 5244355550 scopus 로고
    • Biosym Technologies, San Diego, CA
    • DelPhi, Version 2.50, Biosym Technologies, San Diego, CA, 1993.
    • (1993) DelPhi, Version 2.50
  • 59
    • 84869644082 scopus 로고    scopus 로고
    • W. G. Mallard and P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersburg, MD, 20899 August
    • (a) J. E. Bartmess, In NIST Standard Reference Database Number 69, W. G. Mallard and P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersburg, MD, 20899 (August 1997).
    • (1997) NIST Standard Reference Database Number 69
    • Bartmess, J.E.1
  • 60
    • 0003450764 scopus 로고    scopus 로고
    • W. G. Mallard and P. Linstrom, Eds., National Institute of Standards and Technology, Gaithersburg, MD, 20899 August
    • (b) E. P. Hunter and S. G. Lias, In NIST Standard Reference Database Number 69, W. G. Mallard and P. Linstrom, Eds., National Institute of Standards and Technology, Gaithersburg, MD, 20899 (August 1997) (http://webbook.nist.gov).
    • (1997) NIST Standard Reference Database Number 69
    • Hunter, E.P.1    Lias, S.G.2
  • 74
    • 84962396434 scopus 로고    scopus 로고
    • note
    • as from ref. 63 (10.77 and 9.8, respectively).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.