Molecular-dynamics simulations of solvent effects on the C-H stretching Raman bands of cyclohexane-d11 in supercritical CO2 and liquid solvents

Journal of Chemical Physics

Volumn 110, Issue 3, 1999, Pages 1687-1710

  Frankland, S J V ^a   Maroncelli, M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001177313     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477816     Document Type: Article

References (128)

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102. 2)}.
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113. r = 1.5).
114. In performing these "mode" calculations all of the same parameters and interactions were included as in the Model 1 and Model 3 calculations previously described. For example, in Model 1 calculations the contribution of a given C-H bond involved the weighted force along the bond direction [Eq. (2.14)] and in Model 3 it involved only a nondirectional interaction with the H atom.
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