The application of the effective fragment potential method to molecular anion solvation: A study of ten oxyanion-water clusters, A-(H2O)1-4

Journal of Physical Chemistry A

Volumn 108, Issue 5, 2004, Pages 833-839

  Merrill, G N ^a   Webb, S P ^b  

^a Natl Cancer Inst at Frederick ^*  (United States)

^b SAIC FREDERICK INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMISTRY; ENTHALPY; HYDRATION; MOLECULAR DYNAMICS; NEGATIVE IONS; OXYGEN; VARIATIONAL TECHNIQUES; WATER;

EFFECTIVE FRAGMENT POTENTIAL METHOD; ELECTRON CORRELATION EFFECT; HARTREE-FOCK DIFFERENTIAL ENTHALPIES; MOLECULAR ANION SOLVATION; OXYANIONS; VARIATIONAL SPACE ANALYSIS;

QUANTUM THEORY;

EID: 1242265563     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp030970j     Document Type: Article

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62. Other types of analysis, which can determine the extent of charge transfer, may also be useful in this regard. One reviewer suggested that Natural Bond Order (NBO) analysis may be similarly effective. We have, however, only validated our conclusions with the RVS method.