Physics Reports vol.439

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Each cluster might play a more or less important role for setting up the liquid state. 2) on the basis of reaction thermodynamics. 3) where Ni is the total number of clusters of type i and thus of the magnitude of the Avogadro constant. From Eqs. 4) in the stable thermodynamic phase is obtained. 5) normalized to a total number of one mole monomer molecules. The particle conservation Eq. 5) can easily be rewritten in such a way as to give the numbers in mole units instead of as particle numbers.

The water dimer In Table 14 we list adiabatic interaction energies, O–O (r1 ) and O–H (r2 ) intramolecular donor distances as well as the H–O–H angles of the donor monomer for the water dimer. 0 kJ/mol for the larger basis sets. 0 kJ/mol. 2 kJ/mol. 7 kJ/mol (CCSD(T)) [108], we realize that our data is not completely at the basis set limit, but less than 2 kJ/mol away. A recent article by Benedek and coworkers [178] reviews the most accurate water dimer values of Mas et al. 9 kJ/mol [179]) and Klopper et al.

4) reads n1 q1 ni = qi i NAi−1 . 8) We now need to find the roots of the following equation: 0 = −nA + n1 + 3q3 NA2 2q2 NA 2 n n31 + · · · + + 1 q12 q13 −1 q NA n1 . 9) ( ) Since Eq. 9) possesses c roots, we may in principle calculate c different sets of cluster populations Ni with ∈ {1, . . , }, of which we may choose the physically meaningful set that also yields the lowest Gibbs free energy G (for given pressure P and temperature T). In principle, the roots may be complex. Since all coefficients in Eq.

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