Ab initio study on the (OCS)2·CO2 van der Waals trimers

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3690-3701

  Valdes H ^a   Sordo, J A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTHS; ELECTROSTATIC FORCES; INTERACTION ENERGIES; POTENTIAL ENERGY SURFACE; ROTATIONAL CONSTANTS; SUPERSONIC ADIABATIC EXPANSION; VAN DER WAALS TRIMERS;

BOND STRENGTH (CHEMICAL); CALCULATIONS; ELECTROSTATICS; ISOMERS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS; SURFACE PROPERTIES; VAN DER WAALS FORCES;

CARBON INORGANIC COMPOUNDS;

EID: 0037129514     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0128168     Document Type: Article

References (63)

1. Castleman, A. W., Jr.; Bowen, K. H., Jr J. Phys. Chem. 1996, 100, 12911.
2. Yarkony, D. R., Ed.; Modern Electronic Structure Theory; World Scientific: Singapore, 1995; Parts I and II.
3. Bacic, Z.; Miller, R. E. J. Phys. Chem. 1996, 100, 12945.
4. Alivisatos, A. P. J. Phys. Chem. 1996, 100, 13226.
5. Chem. Rev. 1988, 88, 813-988.
6. Chem. Rev. 1994, 94, 1721-2160.
7. Chem. Rev. 2000, 100, 3861-4264.
8. Peebles, S. A.; Kuczkowski, R. L J. Chem. Phys. 1998, 109, 5276 and references therein.
9. Peebles, S. A.; Kuczkowski, R. L. J. Mol. Struct. (THEOCHEM) 1998, 447, 151.
10. Peebles, S. A.; Kuczkowski, R. L J. Phys. Chem. A 1998, 102, 8091.
11. Chalasinski, G.; Szczesniak, M. M. Chem. Rev. 2000, 100, 4227.
12. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley: New York, 1986.
13. Bartlett, R. J.; Stanton, J. F. Reviews in Computational Chemistry; VCH: New York, 1994; Vol. 5.
14. Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
15. Valdés, H.; Rayón, V. M.; Sordo, J. A. Chem. Phys. Lett. 1999, 309, 265.
16. López, J. C.; Alonso, J. L.; Lorenzo, F. J.; Rayón V. M.; Sordo, J. A. J. Chem. Phys. 1999, 111, 6363.
17. Valdés, H.; Rayón, V. M.; Sordo, J. A. Chem. Phys. Lett. 2000, 320, 507.
18. Valdés, H.; Sordo, J. A. Chem. Phys. Lett. 2001, 333, 169.
19. Rayón, V. M.; Sordo, J. A. J. Phys. Chem. A 1997, 101, 7414.
20. Rayón, V. M.; Sordo, J. A. J. Chem. Phys. 1997, 107, 7912.
21. Rayón, V. M.; Sordo, J. A. J. Chem. Phys. 1999, 110, 377.
22. Rayón, V. M.; Sordo, J. A. Chem. Phys. Lett. 2001, 341, 575.
23. Stone, A. J.; Dullweber, A.; Hodges, M. P.; Popelier, P. L. A.; Wales, D. J. ORIENT: A program for studying interactions between molecules, Version 3.2; University of Cambridge; 1995.
24. Dunning, T. H. Jr. J. Chem. Phys. 1989, 90, 1007.
25. Kendall, R. A.; Dunning, T. H., Jr. J. Chem. Phys. 1992, 96, 6796.
26. Dunning, T. H., Jr. J. Phys. Chem. A 2000, 104, 9062.
27. Sponer, J.; Hobza, P. J. Phys. Chem. A 2000, 104, 4592.
28. Rappé, A. K.; Bernstein, E. R. J. Phys. Chem. A 2000, 104, 6117.
29. Becke, A. D. J. Chem. Phys. 1992, 97, 9173.
30. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
31. Müller-Dethlefs, K.; Hobza, P. Chem. Rev. 2000, 100, 143.
32. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
33. Jensen, F. Introduction to Computational Chemistry; Wiley: Chichester, 1999.
34. Feller, D.; Sordo, J. A. J. Chem. Phys. 2000, 112, 5604.
35. Feller, D.; Sordo, J. A. J. Chem. Phys. 2000, 113, 485.
36. Sordo, J. A. J. Chem. Phys. 2000, 114, 1974.
37. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
38. Van Duijneveldt, F. B.; van Duijneveldt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
39. See ref 16 for a few illustrative references on the subject. Conclusive data supporting the overcorrection of the CP algorithm are given in: Timoshkin, A. Y.; Suvorov, A. V.; Bettinger, H. F.; Schaefer, H. F., III. J. Am. Chem. Soc. 1999, 121, 5687.
40. Bukowski, R.; Jankowski, P.; Jeziorski, B.; Jeziorski, M.; Kucharski, S. A.; Moszynski, R.; Rybak, S.; Szalewicz, K.; Williams, H. L.; Wormer, P. E. S. SAPT96: An ab initio Program for Many-Body Symmetry-Adapted Peturbation Theory Calculations of Intermolecular Interaction Energies; University of Delaware and University of Warsaw: 1996.
41. Lendvay, G.; Mayer, I. Chem. Phys. Lett. 1998, 297, 365.
42. Peterson, K. A.; Woon, D. E.; Dunning, T. H. Jr. J. Chem. Phys. 1994, 100, 7410.
43. 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.; Millan, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelly, 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.; Baboul, A. G.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian Inc.; Pittsburgh, PA, 1998.
44. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University Press: New York, 1990.
45. Bone, R. G.; Bader, R. F. W. J. Chem. Phys. 1996, 100, 10892.
46. Chalasinski, G.; Jeziorski, B. Theor. Chim. Acta 1977, 46, 277.
47. Szalewicz, K.; Jeziorski, B. Mol. Phys. 1979, 38, 191.
48. Bewish, R. J.; Oudejans, L.; Miller, R. E.; Moszynski, R.; Heijmen, T. G. A.; Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1998, 109, 8968.
49. Misquitta, A. J.; Bukowski, R.; Szalewicz, K. J. Chem. Phys. 2000, 112, 5308.
50. Chalasinski, G.; Szczesniak, M. M. Mol. Phys. 1988, 63, 205.
51. Bone, R. G. A. Chem. Phys. Lett. 1993, 206, 260.
52. Novick, S. E.; Suenram, R. D.; Lovas, F. J. J. Chem. Phys. 1988, 88, 687.
53. Randall, R. W.; Wilkie, J. M.; Howard, B. J.; Muenter, J. S. Mol. Phys. 1990, 69, 839.
54. Feller, D.; Peterson, K. A. J. Chem. Phys. 1998, 108, 154.
55. Weida, M. J.; Sperhac, J. M.; Nesbitt, D. J. J. Chem. Phys. 1995, 103, 7685.
56. Weida, M. J.; Nesbitt, D. J. J. Chem. Phys. 1996, 105, 10210.
57. Rouff, R. S.; Klots, J. D.; Emilsson, T.; Gutowski, H. S. J. Chem. Phys. 1990, 93, 3142.
58. Peebles, S. A.; Kuczkowski, R. L. J. Phys. Chem. A 1999, 103, 6344.
59. Cremer, D.; Kraka, E. Angew. Chem. 1984, 23, 627.
60. Antolínez, S.; López, J. C.; Alonso, J. L. Angew. Chem., Int. Ed. 1999, 38, 1772.
61. Sanz, M. E.; López, J. C.; Alonso, J. L. Chem. Eur. J. 1999, 5, 3293.
62. Rayón, V. M.; Sordo, J. A. Theor. Chem. Acc. 1998, 99, 68 and references therein.
63. Tsuzuki, S.; Klopper, W.; Lüthi, H. P. J. Chem. Phys. 1999, 111, 3846.