Renormalized coupled-cluster calculations of reactive potential energy surfaces: The BeFH system

Journal of Physical Chemistry A

Volumn 108, Issue 41, 2004, Pages 8878-8893

  McGuire, Michael J ^a   Piecuch, Piotr ^a   Kowalski, Karol ^a   Kucharski, Stanislaw A ^a,b   Musial, Monika ^b  

^a MICHIGAN STATE UNIVERSITY   (United States)

^b UNIVERSITY OF SILESIA   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONVOLTS; MOLECULAR DISSOCIATION; POTENTIAL ENERGY SURFACES (PES); WAVE FUNCTIONS;

BERYLLIUM; CHEMICAL BONDS; DISSOCIATION; GROUND STATE; HYDROGEN; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

POTENTIAL ENERGY;

EID: 7044237409     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp048880h     Document Type: Article

References (52)

1. (a) Kuntz, P. J.; Roach, A. C. J. Chem. Phys. 1981, 74, 3420.
2. (b) Roach, A. C.; Kuntz, P. J. J. Chem. Phys. 1981, 74, 3435.
3. (c) Kuntz, P. J.; Schreiber, J. L. J. Chem. Phys. 1982, 76, 4120.
4. Aguado, A.; Sanz, V.; Paniagua, M. Int. J. Quantum Chem. 1997, 61, 491.
5. Schor, H.; Chapman, S.; Green, S.; Zare, R. N. J. Chem. Phys. 1978, 69, 3790.
6. Chapman, S.; Dupuis, M.; Green, S. Chem. Phys. 1983, 78, 93.
7. Garcia, E.; Lagana, A. Mol. Phys. 1985, 56, 629.
8. Liu, X.; Murrell, J. N. J. Chem. Soc., Faraday Trans. 1991, 87, 435.
9. Aguado, A.; Sieiro, C.; Paniagua, M. J. Mol. Struct. (THEOCHEM) 1992, 260, 179.
10. Keller, A.; Visticot, J. P.; Tsuchiya, S.; Zwier, T. S.; Duval, M. C.; Jouvet, C.; Soep, B.; Whitham, C. J. In Dynamics of Polyatomic van der Waals Complexes; Halberstadt, N., Janda, K. C., Eds.; Plenum: New York, 1990; pp 103-121.
11. Keller, A.; Lawruszczuk, R.; Soep, B.; Visticot, J. P. J. Chem. Phys. 1996, 105, 4556.
12. Skowronek, S.; Gonzalez-Ureña, A. Prog. React. Kinet. Mech. 1999, 24, 101.
13. Soep, B.; Whitham, C. J.; Keller, A.; Visticot, J. P. Faraday Discuss. Chem. Soc. 1991, 91, 191.
14. Soep, B.; Abbés, S.; Keller, A.; Visticot, J. P. J. Chem. Phys. 1991, 96, 440.
15. Lawruszczuk, R.; Elhanine, M.; Soep, B. J. Chem. Phys. 1998, 108, 8374.
16. Skowronek, S.; Pereira, R.; Gonzalez-Ureña, A. J. Chem. Phys. 1997, 107, 1668.
17. Skowronek, S.; Pereira, R.; Gonzalez-Ureña, A. J. Phys. Chem. A 1997, 101, 7468.
18. Stert, V.; Farmanara, P.; Radioff, W.; Noack, F.; Skowronek, S.; Jimenez, J.; Gonzalez-Ureña, A. Phys. Rev. A 1999, 59, R1727.
19. Skowronek, S.; Jimenez, J. B.; A. Gonzalez-Ureña, A. Chem. Phys. Lett. 1999, 303, 275.
20. Farmanara, P.; Stert, V.; Radloff, W.; Skowronek, S.; Gonzalez-Ureña, A. Chem. Phys. Lett. 1999, 304, 127.
21. Skowronek, S.; Jimenez, J. B.; Gonzalez-Ureña, A. J. Chem. Phys. 1999, 111, 460.
22. Coester, F. Nucl. Phys. 1958, 7, 421.
23. Coester, F.; Kümmel, H. Nucl. Phys. 1960, 17, 477.
24. Čfžek, J. J. Chem. Phys. 1966, 45, 4256.
25. Čfžek, J. Adv. Chem. Phys. 1969, 14, 35.
26. Čfžek, J.; Paldus, J. Int. J. Quantum Chem. 1971, 5, 359.
27. Piecuch, P.; Kowalski, K. In Computational Chemistry: Reviews of Current Trends; Leszczyński, J., Ed; World Scientific: Singapore, 2000; Vol. 5, pp 1-104.
28. (a) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 18.
29. (b) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 5644.
30. Kowalski, K.; Piecuch, P. J. Mol. Struct. (THEOCHEM) 2001, 547, 191.
31. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Kucharski, S. A. In Low-Lying Potential Energy Surfaces; Hoffman M. R., Dyall, K. G., Eds.; ACS Symposium Series 828; American Chemical Society: Washington, DC, 2002; pp 31-64.
32. (a) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2001, 115, 2966.
33. (b) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2002, 116, 7411.
34. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; McGuire, M. J. Int. Rev. Phys. Chem. 2002, 21, 527.
35. Piecuch, P.; Kowalski, K.; Fan, P.-D.; Pimienta, I. S. O. In Advanced Topics in Theoretical Chemical Physics; Maruani, J., Lefebvre, R., Brändas, E., Eds.; Progress in Theoretical Chemistry and Physics; Ktuwer: Dordrecht, The Netherlands, 2003; Vol. 12, pp 119-206.
36. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Fan, P.-D.; Lodriguito, M.; McGuire, M. J.; Kucharski, S. A.; Kuś, T.; Musial, M. Theor. Chem. Acc., in press.
37. Kowalski, K.; Piecuch, P. Chem. Phys. Lett. 2001, 344, 165.
38. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
39. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
40. Piecuch, P.; Kucharski, S. A.; Špirko, V.; Kowalski, K. J. Chem. Phys. 2001, 115, 176.
41. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Comput. Phys. Commun. 2002, 149, 71.
42. Özkan, I.; Kinal, A.; Balci, M. J. Phys. Chem. A 2004, 108, 507.
43. McGuire, M. J.; Kowalski, K.; Piecuch, P. J. Chem. Phys. 2002, 117, 3617.
44. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
45. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
46. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
47. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
48. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
49. Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNieholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schutz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J. MOLPRO, a package of ab initio programs, version 2002.1.
50. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure; Constants of Diatomic Molecules; Van Nostrand: New York, 1979; Vol. 4.
51. Coxon, J. A.; Hajigeorgiou, P. G. J. Mol. Spectrosc. 1990, 142, 254.
52. Hildenbrand, D.; Murad, E. J. Chem. Phys. 1966, 44, 1524.