Study of the benzene·N2 intermolecular potential-energy surface

Journal of Chemical Physics

Volumn 118, Issue 3, 2003, Pages 1230-1241

  Lee, Soohyun ^a   Romascan, Joann ^a   Felker, Peter M ^a   Pedersen, Thomas Bondo ^b,c   Fernández, Berta ^b   Koch, Henrik ^b,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^c UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BENZENE; CALCULATIONS; ELECTRONIC STRUCTURE; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; NITROGEN; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM THEORY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; VAN DER WAALS FORCES;

COUPLED CLUSTER SINGLES AND DOUBLES; INTERMOLECULAR BENDING; INTERMOLECULAR INTERACTION; INTERMOLECULAR POTENTIAL ENERGY SURFACE; ISOTOPOMER; QUANTUM CHEMICAL METHODOLOGY; SCHRODINGER EQUATION; STRETCHING VIBRATION;

MOLECULAR DYNAMICS;

EID: 0037439705     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1527925     Document Type: Article

References (43)

1. S. Leutwyler and J. Boesiger, Chem. Rev. 90, 489 (1990).
2. Th. Weber and H. J. Neusser, J. Chem. Phys. 94, 7689 (1991).
3. H. Koch, B. Fernández, and O. Christiansen, J. Chem. Phys. 108, 2784 (1998).
4. H. Koch, B. Fernández, and J. Makarewicz, J. Chem. Phys. 111, 198 (1999).
5. B. Fernández, H. Koch, and J. Makarewicz, J. Chem. Phys. 111, 5922 (1999).
6. B. Fernández, H. Koch, and J. Makarewicz, J. Chem. Phys. 110, 8525 (1999).
7. T. B. Pedersen, B. Fernández, H. Koch, and J. Makarewicz, J. Chem. Phys. 115, 8431 (2001).
8. C. Leforestier, L. B. Braly, K. Liu, M. J. Elrod, and R. J. Saykally, J. Chem. Phys. 106, 8527 (1997).
9. W. Kim, D. Neuhauser, M. R. Wall, and P. M. Felker, J. Chem. Phys. 110, 8461 (1999).
10. R. Nowak, J. A. Menapace, and E. R. Bernstein, J. Chem. Phys. 89, 1309 (1988).
11. Th. Weber, A. M. Smith, E. Riedle, H. J. Neusser, and E. W. Schlag, Chem. Phys. Lett. 175, 79 (1990).
12. Y. Ohshima, H. Kohguchi, and Y. Endo, Chem. Phys. Lett. 184, 21 (1991).
13. B. Ernstberger, H. Krause, and H. J. Neusser, Z. Phys. D: At., Mol. Clusters 20, 189 (1991).
14. V. A. Venturo, P. M. Maxton, and P. M. Felker, J. Phys. Chem. 96, 5234 (1992).
15. P. M. Maxton, M. W. Schaeffer, S. M. Ohline, W. Kim, V. A. Venturo, and P. M. Felker, J. Chem. Phys. 101, 8391 (1994).
16. P. Hobza, O. Bludský, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 98, 6223 (1993).
17. T. Wesolowski, O. Parisel, Y. Ellinger, and J. Weber, J. Phys. Chem. A 101, 7818 (1997).
18. T. Wesolowski, Y. Ellinger, and J. Weber, J. Chem. Phys. 108, 6078 (1998).
19. P. M. Felker, J. Chem. Phys. 114, 7901 (2001).
20. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
21. Th. Weber, A. von Bargen, E. Riedle, and H. J. Neusser, J. Chem. Phys. 92, 90 (1990).
22. J. M. Hollas, Modern Spectroscopy, 3rd ed. (Wiley, New York, 1987).
23. See EPAPS Document No. E-JCPSA6-118-009303 for the coordinates of the grid points and the values of the ab initio interaction energies. This document may be received via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.
24. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
25. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al., DALTON, a molecular electronic structure program. Release 1.2, 2001. http://www.kjemi.uio.no/software/dalton.html
26. H. Koch, A. S. de Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
27. H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 104, 9528 (1996).
28. T. Brupbacher, J. Makarewicz, and A. Bauder, J. Chem. Phys. 101, 9736 (1994).
29. B. N. Battacharya and N. Gordy, Phys. Rev. 119, 144 (1960).
30. M. R. Battaglia, A. D. Buckingham, and J. H. Williams, Chem. Phys. Lett. 78, 421 (1981).
31. P. R. Bevington, Data Reduction and Error Analysis for the Physical Sciences (McGraw-Hill, New York, 1969).
32. S. K. Kim, S. Li, and E. R. Bernstein, J. Chem. Phys. 95, 3119 (1991).
33. (a) D. Neuhauser, J. Chem. Phys. 93, 2611 (1990)
34. (b) D. Neuhauser, J. Chem. Phys. 100, 5076 (1994).
35. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).
36. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 106, 5085 (1997).
37. A. J. Gotch and T. S. Zwier, J. Chem. Phys. 96, 3388 (1992).
38. V. Buch, J. Chem. Phys. 97, 726 (1992).
39. P. M. Felker, D.n Neuhauser, and W. Kim, J. Chem. Phys. 114, 1233 (2001).
40. C. E. Dykstra, S.-Y. Liu, and D. J. Malik, Adv. Chem. Phys. 75, 37 (1989).
41. W. Kim and P. M. Felker, J. Chem. Phys. 107, 2193 (1997).
42. P. M. Felker, P. M. Maxton, and M. W. Schaeffer, Chem. Rev. 94, 1787 (1994).
43. W. Kim and P. M. Felker, J. Chem. Phys. 108, 6763 (1998).