Computational determination of equilibrium geometry and dissociation energy of the water dimer

2000 ◽  
Vol 2 (10) ◽  
pp. 2227-2234 ◽  
Author(s):  
W. Klopper ◽  
J. G. C. M. van Duijneveldt-van de Rijdt ◽  
F. B. van Duijneveldt
Keyword(s):  
Dissociation Energy ◽  
Water Dimer ◽  
Equilibrium Geometry

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

2011 ◽  
Vol 134 (21) ◽  
pp. 211101 ◽  
Author(s):  
Blithe E. Rocher-Casterline ◽  
Lee C. Ch'ng ◽  
Andrew K. Mollner ◽  
Hanna Reisler
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Water Dimer ◽  
Velocity Map Imaging ◽  
Bond Dissociation

A theoretical determination of the dissociation energy of the nitric oxide dimer

1994 ◽  
Vol 88 (6) ◽  
pp. 425-435 ◽  
Author(s):  
Remedios Gonz�lez-Luque ◽  
Manuela Merch�n ◽  
Bj�rn O. Roos
Keyword(s):  
Nitric Oxide ◽  
Dissociation Energy ◽  
Theoretical Determination ◽  
Nitric Oxide Dimer

Vibrational Properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations

2014 ◽  
Vol 67 (3) ◽  
pp. 426 ◽  
Author(s):  
Robert Kalescky ◽  
Wenli Zou ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Binding Energy ◽  
Zero Point ◽  
Binding Energies ◽  
Water Dimer ◽  
General Observation ◽  
Reduced Pressure ◽  
Point Energy ◽  
Deuterium Substitution ◽  
Mass Increase

The water dimer and its 11 deuterated isotopomers are investigated utilizing coupled cluster theory and experimental data as input for a perturbational determination of the isotopomer frequencies. Deuterium substitution reduces the H-bond stretching frequency by maximally 12 cm–1 from 143 to 131 cm–1, which makes a spectroscopic differentiation of H- and D-bonds difficult. However, utilizing the 132 frequencies obtained in this work, the identification of all isotopomers is straightforward. The CCSD(T)/CBS value of the binding energy De is 5.00 kcal mol–1. The binding energy D0 of the water dimer increases upon deuterium substitution from 3.28 to maximally 3.71 kcal mol–1 reflecting a decrease in the zero point energy contribution. The entropy values of the D-isotopomers increase from 73 to 77 entropy units in line with the general observation that a mass increase leads to larger entropies. All 12 isotopomers possess positive free binding energies at 80 K and a reduced pressure of 110 Pa, which means that they can be spectroscopically observed under these conditions.

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