Water Dimer
Properties of Water, Hydrogen Bond, Water Cluster
Herausgegeben: Stacy Jerrik, Ben
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The water dimer consists of two water molecules loosely bound by a hydrogen bond. It is the smallest water cluster. Because it is the simplest model system for studying hydrogen bonding in water, it has been the target of so many theoretical (and later experimental) studies that it has been called "a theoretical Guinea pig" (Jeffrey, 1997).The ab initio binding energy between the two water molecules is estimated to be 5-6 kcal/mol, although values between 3 and 8 have been obtained depending on the method. The actual dissociation energy (including nuclear quantum effects) is most likely around...
The water dimer consists of two water molecules loosely bound by a hydrogen bond. It is the smallest water cluster. Because it is the simplest model system for studying hydrogen bonding in water, it has been the target of so many theoretical (and later experimental) studies that it has been called "a theoretical Guinea pig" (Jeffrey, 1997).The ab initio binding energy between the two water molecules is estimated to be 5-6 kcal/mol, although values between 3 and 8 have been obtained depending on the method. The actual dissociation energy (including nuclear quantum effects) is most likely around 3.4 kcal/mol. The O-O distance of the vibrational ground-state is experimentally measured at ca. 2.98 Å; the hydrogen bond is almost linear, but the angle with the plane of the acceptor molecule is about 57°.
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