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Volumn 113, Issue 15, 2000, Pages 6070-6081

Theory of solutions in the energetic representation. I. Formulation

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; HYDROGEN BONDS; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; PROBABILITY DISTRIBUTIONS; THERMODYNAMICS; WATER;

EID: 0034294135     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1309013     Document Type: Article
Times cited : (153)

References (52)
  • 36
    • 0343139673 scopus 로고    scopus 로고
    • note
    • In our general treatments, it is not necessary to assume that the pure solvent system is homogeneous and isotropic.
  • 37
    • 0343575447 scopus 로고    scopus 로고
    • note
    • u.
  • 41
    • 0000233228 scopus 로고
    • D. Chandler, J. D. McCoy, and S. J. Singer, J. Chem. Phys. 85, 5971 (1986); 85, 5977 (1986).
    • (1986) J. Chem. Phys. , vol.85 , pp. 5977
  • 43
    • 0342270215 scopus 로고    scopus 로고
    • note
    • Since the solute is fixed at the origin with a fixed orientation, the two-body correlation functions of the solvent defined by Eqs. (14), (15), and (22) actually describe the three-body correlation among one solute molecule and two solvent molecules. We call them the two-body correlation functions since the solute-solvent interaction can be viewed as an external field for the solvent molecules.
  • 44
    • 0343575444 scopus 로고    scopus 로고
    • note
    • The coincidence between the Δμ expressions in the PY and superposition approximations is probably accidental.
  • 48
    • 0342705355 scopus 로고    scopus 로고
    • note
    • Although the RISM-2 integral equations are not affected by the presence of "auxiliary" sites, they do not satisfy a moment condition which is related to the indistinguishability of sites at large wavelengths (Refs. 26-28). This type of difficulty is always absent in the full coordinate representation and the energetic representation since each of the solute and solvent molecules is treated as a single unit.
  • 52
    • 0343575439 scopus 로고    scopus 로고
    • note
    • ξ.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.