Hydrogen bond energy of the water dimer

Journal of Physical Chemistry

Volumn 100, Issue 8, 1996, Pages 2993-2997

  Feyereisen, Martin W ^a   Feller, David ^b   Dixon, David A ^c  

^a CRAY INC   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c DUPONT COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PHYSICAL CHEMISTRY;

MOLECULAR ORBITAL CALCULATIONS; WATER DIMERS;

WATER;

EID: 0030079225     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952860l     Document Type: Article

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44. -1 is halved, the value of ΔS(375) is -18.49 cal/(mol K), in excellent agreement with experiment. With just this one change in frequency the value of ΔH is unchanged at -3.18 kcal/mol.