Local vibrational modes of the water dimer - Comparison of theory and experiment

Chemical Physics Letters

Volumn 554, Issue , 2012, Pages 243-247

  Kalescky, R ^a   Zou, W ^a   Kraka, E ^a   Cremer, D ^a  

^a SOUTHERN METHODIST UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC CONNECTION; ANHARMONICITIES; BENDING MODES; CCSD; H-BOND STRENGTH; LOCAL MODES; LOCAL VIBRATIONAL MODE; MASS COUPLING; NORMAL MODES; STRETCHING FORCE; STRETCHING FREQUENCY; VIBRATIONAL MODES; WATER DIMERS;

PHYSICAL CHEMISTRY;

CHEMISTRY;

EID: 84869084688     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.10.047     Document Type: Article

References (25)

1. G. Gilli, and P. Gilli The Nature of the Hydrogen Bond IUCr Monographs on Crystallography vol. 23 2009 Oxford University Press New York
2. Hydrogen bonding - new insights, in: S.J. Grabowski (Ed.), Challenges and Advances in Computational Chemistry and Physics, Springer, New York, 2006.
3. M. Freindorf, E. Kraka, and D. Cremer Int. J. Quant. Chem. 112 2012 3174
4. Z. Konkoli, and D. Cremer Int. J. Quant. Chem. 67 1998 1
5. Y. Bouteiller, B. Tremblay, and J.P. Perchard Chem. Phys. 386 2011 29
6. A. Gutberlet, G. Schwaab, and M. Havenith J. Phys. Chem. A 115 2011 6297
7. K. Kuyanov-Prozument, M.Y. Choi, and A.F. Vilesov J. Chem. Phys. 132 2010 014304
8. C. Sandorfy J. Mol. Struct. 790 2006 50
9. E.B. Wilson, J.C. Decius, and P.C. Cross Molecular Vibrations 1955 McGraw-Hill New York
10. W. Zou, R. Kalescky, E. Kraka, and D. Cremer J. Chem. Phys. 137 2012 084114
11. J. Decius J. Chem. Phys. 38 1963 241
12. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
13. V. Barone J. Chem. Phys. 122 2005 014108
14. H.G. Kjaergaard, A.L. Garden, G.M. Chaban, R.B. Gerber, D.A. Matthews, and J.F. Stanton J. Phys. Chem. A 112 2008 4324
15. D. Cremer, J.A. Larsson, and E. Kraka C. Parkanyi, Theoretical and Computational Chemistry vol. 5 1998 Theoretical Organic Chemistry Elsevier, Amsterdam 259
16. Z. Konkoli, and D. Cremer Int. J. Quant. Chem. 67 1998 29
17. CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O'Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ECP routines by A.V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
18. S.K. Min, E.C. Lee, H.M. Lee, D.Y. Kim, D. Kim, and K.S. Kim J. Comput. Chem. 29 2008 1208
19. W. Klopper, J.G.C.M. van Duijneveldt-van de Rijdt, and F.B. van Duijneveldt PhysChemChemPhys 2 2000 2227
20. L.A. Curtiss, D.J. Frurip, and M. Blander J. Chem. Phys. 71 1979 2703
21. L.B. Braly, K. Liu, M.G. Brown, F.N. Keutsch, R.S. Fellers, and R.J. Saykally J. Chem. Phys. 112 2000 10314
22. F.N. Keutsch, L.B. Braly, M.G. Brown, H.A. Harker, P.B. Petersen, C. Leforestier, and R.J. Saykally J. Chem. Phys. 119 2003 8927
23. Y. Bouteiller, and J.P. Perchard Chem. Phys. 305 2004 1
24. U. Buck, and F. Huisken Chem. Rev. 100 2000 3863
25. Z.S. Huang, and R.E. Miller J. Chem. Phys. 91 1989 6613