BSSE-free description of intermolecular force constants in hydrogen fluoride and water dimers

International Journal of Quantum Chemistry

Volumn 92, Issue 2 SPEC., 2003, Pages 152-159

  Bende, A ^a,c   Knapp Mohammady, M ^b   Suhai, S ^b  

^a UNIVERSITY OF DEBRECEN   (Hungary)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c TECHNICAL UNIVERSITY OF CLUJ NAPOCA   (Romania)

Author keywords

Basis set superposition error; Chemical Hamiltonian approach; Force constants; H2O dimer; HF dimer

Indexed keywords

CALCULATIONS; DIMERS; FLUORINE COMPOUNDS; HAMILTONIANS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; WATER;

BASIS SET SUPERPOSITION ERROR; CHEMICAL HAMILTONIANS; HYDROGEN FLUORIDE; INTERMOLECULAR FORCE CONSTANTS; TIGHT BINDING METHOD; WATER DIMERS;

MOLECULAR PHYSICS;

EID: 0037443733     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10501     Document Type: Article

References (50)

1. Tschumper, G. S.; Kelly, M. D.; Schaefer, H. F. III. Mol Phys 1999, 96, 493
2. Hadzi, D. Theoretical Treatments of Hydrogen Bonding. Wiley Research Series in Theoretical Chemistry; John Wiley & Sons: New York, 1997.
3. Alagona, G.; Ghio, C. J Mol Struct Theochem 1995, 330, 77.
4. de Oliviera, G.; Dykstra, C. E. J Mol Struct Theochem 1995, 337, 1.
5. Novoa, J. J.; Planas, M.; Rovira, M. C. Chem Phys Lett 1996, 251, 33.
6. Jansen, H. B.; Ross, P. Chem Phys Lett 1969, 3, 140.
7. Boys, S. B.; Bernardi, F. Mol Phys 1970, 19, 553.
8. Daudey, J. P.; Malrieu, J. P.; Rojas, O. Int J Quantum Chem 1974, 8, 17.
9. Loushin, S.; Dykstra, C. E. J Comput Chem 1987, 8, 81.
10. Schwenke, D. W.; Truhlar, D. G. J Chem Phys 1985, 82, 2418.
11. Hobza, P.; Zahradnik, R. Chem Rev 1988, 88, 871.
12. Gianinetti, E.; Raimondi, M.; Tornaghi, E. Int J Quantum Chem 1996, 60, 157.
13. Muguet, F. F.; Robinson, G. W. J Chem Phys 1995, 102, 3648.
14. Mayer, I. Int J Quantum Chem 1983, 23, 341.
15. Mayer, I.; Vibók, Á. Chem Phys Lett 197, 136, 1159
16. Mayer, I.; Vibók, Á. Chem Phys Lett 1987, 140, 558
17. Vibók, Á.; Mayer, I. J Mol Struct Theochem 1988, 170, 9.
18. Mayer, I.; Vibók, Á.; Halász, G. J.; Valiron, P. Int J Quantum Chem 1996, 57, 1049
19. Halász, G. J.; Vibók, Á.; Valiron, P.; Mayer, I. J Phys Chem 1996, 100, 6332.
20. Halász, G. J.; Vibók, Á.; Suhai, S. Int J Quantum Chem 1998, 68, 151.
21. Mayer, I. Int J Quantum Chem 1998, 70, 41.
22. Mayer, I.; Turi, L. J Mol Struct Theochem 1991, 227, 43.
23. Mayer, I.; Surján, P. R. Int J Quantum Chem 1989, 36, 225.
24. Mayer, I.; Surján, P. R.; Vibók, Á. Int J Quantum Chem Quantum Chem Symp 1989, 23, 281.
25. Mayer, I.; Vibók, Á. Int J Quantum Chem 1991, 40, 139.
26. Vibók, Á.; Mayer, I. Int J Quantum Chem 1992, 43, 801.
27. Halász, G. J.; Vibók, Á.; Suhai, S.; Mayer, I. Int J Quantum Chem 2002, 89, 190.
28. Mayer, I.; Vibók, Á. Mol Phys 1997, 92, 503.
29. Vibók, Á.; Halász, G. J.; Mayer, I. Mol Phys 1998, 93, 873.
30. Mayer, I.; Valiron, P. J Chem Phys 1998, 109, 3360.
31. Vibók, Á.; Halász, G. J.; Mayer, I. In: Gonis, A.; Kioussis, N.; Ciftan, M. eds. BSSE-Corrected Perturbation Theories of Intermolecular Interactions, Electron Correlation and Material Properties; Kluwer Academic/Plenum Publishers: New York (in press).
32. Valiron, P.; Vibók, Á.; Mayer, I. J Comput Chem 1993, 275, 46.
33. Halász, G. J.; Vibók, Á.; Mayer, I. J Comput Chem 1999, 20, 274.
34. Hamza, A.; Vibók, Á.; Halász, G. J.; Mayer, I. J Mol Struct Theochem 2000, 501, 427.
35. Bende, A.; Vibók, Á.; Halász, G. J.; Suhai, S. Int J Quantum Chem 2001, 84, 617.
36. Reimers, J. R.; Watts, R. O. Chem Phys 1984, 85, 83.
37. Wójcik, M. J.; Rice, S. A. J Chem Phys 1986, 84, 3042.
38. Park, C.-Y.; Kim, Y.; Kim, Y. J Chem Phys 2001, 115, 2926.
39. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys Rev B 1998, 58, 7260.
40. Elstner, M.; Porezag, D.; Jungnickel, G.; Frauenheim, T.; Suhai, S.; Seifert, G. In: Turchi, P.; Gonis, A.; Colombo, L.; eds. Tight-Binding Approach to Computational Materials Science, MRS Symposium Proceedings 491; Materials Research Society: Pittsburgh, PA, 1998; p 131.
41. Elstner, M.; Porezag, D.; Seifert, G.; Frauenheim, T.; Suhai, S. In: Diaz de la Rubia, T.; Kaxiras, T.; Bulatov, V.; Ghoniem, N. M.; Phillips, R. eds. Multiscale Modelling of Materials, MRS Symposium Proceedings 538; Materials Research Society: Pittsburgh, PH, 1999; p. 541-546.
42. Elstner, M.; Frauenheim, T.; Kaxiras, E.; Seifert, G.; Suhai, S. Phys Stat Sol b 2000, 217, 357.
43. Elstner, M.; Jalkanen, K.; Knapp-Mohammady, M.; Frauenheim, T.; Suhai, S. Chem Phys 256, 15.
44. Bohr, H. G.; Jalkanen, K. J.; Elstner, M.; Frimand, K.; Suhai, S. Chem Phys 1999, 246, 13.
45. Mayer, I. Mol Phys 1996, 89, 515.
46. 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.; 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.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
47. Contributed and documented by Dupuis, M.; Farazdel, A. HONDO-8, from MOTECC-91; IBM Corporation Center for Scientific & Engineering Computations: Kingston, NY, 1991.
48. Mayer, I.; Valiron, P. Program CHA-MP2. Budapest (unpublished), 1998.
49. Beu, T. Program NOMAD. CLU-7 NAPOCA, Romania (unpublished). 1997.
50. Salvador, P.; Paizs, B.; Duran, M.; Suhai, S. J Comput Chem 2001, 7, 765-786.