First principles examination of the acetylene-water clusters, HCCH-(H2O)x, x = 2, 3, and 4

Journal of Physical Chemistry A

Volumn 106, Issue 46, 2002, Pages 11327-11337

  Tzeli, Demeter ^a   Mavridis, Aristides ^a   Xantheas, Sotiris S ^b  

^a UNIVERSITY OF ATHENS   (Greece)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; CORRELATION METHODS; VAN DER WAALS FORCES; WATER;

RING NETWORKS;

MOLECULAR PHYSICS;

EID: 0037153309     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021191q     Document Type: Article

References (27)

1. Tzeli, D.; Mavridis, A.; Xantheas, S.S. J. Chem. Phys. 2000, 112, 6178.
2. Tzeli, D.; Mavridis, A.; Xantheas, S.S. Chem. Phys. Lett. 2001, 340, 538.
3. Engdahl, A.; Nelander, B. Chem. Phys. Lett. 1983, 100, 129.
4. Peterson, K.J.; Klemperer, W. J. Chem. Phys. 1984, 81, 3842.
5. Block, P.A.; Marshall, M.D.; Pedersen, L.G.; Miller, R.E. J. Chem. Phys. 1992, 96, 7321.
6. Choi, S.-S.; Jung, K.W.; Jung, K.-H. Int. J. Mass. Spectrosc. Ion Proc. 1993, 124, 11.
7. Dykstra, C.E. J. Phys. Chem. 1995, 99, 11680.
8. van Voorhis, T.; Dykstra, C.E. Mol. Phys. 1996, 87, 931.
9. (a) Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007.
10. (b) Kendall, R.A.; Dunning, T.H., Jr.; Harrison, R.J. J. Chem. Phys. 1992, 96, 6796.
11. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussiam 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
12. (a) Boys, S.F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
13. (b) Davidson, E.R.; Chakravorty, S.J. Chem. Phys. Lett. 1994, 217, 48.
14. (a) Van Duijneveldt, F.B.; van Duijneveldt-van de Rijdt, J.G.C.M.; van Lenthe, J.H. Chem. Rev. 1994, 94, 1873.
15. (b) Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
16. Xantheas, S.S. J. Chem. Phys. 1996, 104, 8821.
17. (a) Hankins, D.; Moskowitz, J.W.; Stillinger, F.H. J. Chem. Phys. 1970, 53, 4544.
18. (b) Xantheas, S.S. J. Chem. Phys. 1994, 100, 7523.
19. (c) Xantheas, S.S. Chem. Phys. 2000, 258, 225.
20. (a) Xantheas, S.S.; Dunning, T.H., Jr. J. Chem. Phys. 1993, 99, 8774.
21. (b) Xantheas, S.S. J. Chem. Phys. 1995, 102, 4505.
22. (c) Xantheas, S.S.; Burnham, C.J.; Harrison, R.J. J. Chem. Phys. 2002, 116, 1493.
23. 4 structures are given in Table 6.
24. Schutz, M.; Klopper, W.; Luthi, H.-P.; Leutwyler, S. J. Chem. Phys. 1995, 103, 6114.
25. Gregory, J.K.; Clary, D.C. J. Phys. Chem. 1996, 100, 18014.
26. Kim, K.S.; Dupuis, M.; Lie, G.C.; Clementi, E.; Chem. Phys. Lett. 1986, 131, 451.
27. Wales, D.J.; Scheraga, H.A. Science 1999, 285, 1368.