The valence-excited states T1-T4 and S1-S2 of acetylene: A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings

Journal of Chemical Physics

Volumn 118, Issue 4, 2003, Pages 1702-1713

  Ventura, Elizete ^a   Dallos, Michal ^a   Lischka, Hans ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; BAND STRUCTURE; CALCULATIONS; CHEMICAL BONDS; ELECTRON TRANSITIONS; EQUATIONS OF MOTION; GROUND STATE; ISOMERIZATION; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; OPTIMIZATION; PERTURBATION TECHNIQUES;

HARMONIC VIBRATIONAL ANALYSIS; POTENTIAL ENERGY SURFACE; SURFACE CROSSING; VALENCE-EXCITED STATE;

ACETYLENE;

EID: 0037460257     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1532312     Document Type: Article

References (59)

1. G. W. King and C. K. Ingold, Nature (London) 169, 1101 (1952).
2. C. K. Ingold and G. W. King, J. Chem. Soc. 1953, 2702.
3. K. K. Innes, J. Chem. Phys. 22, 863 (1954).
4. P. D. Foo and K. K. Innes, Chem. Phys. Lett. 22, 439 (1973).
5. D. F. Dance and I. C. Walker, Chem. Phys. Lett. 18, 601 (1973).
6. H. R. Wendt, H. Hippler, and H. E. Hunziker, J. Chem. Phys. 70, 4044 (1979).
7. J. K. G. Watson, M. Herman, J. C. Van Craen, and R. Colin, J. Mol. Spectrosc. 95, 101 (1982).
8. R. Dressler and M. Allen, J. Chem. Phys. 87, 4510 (1987).
9. P. Dupré, R. Jost, M. Lombardi, P. G. Green, E. Abramson, R. W. Field, Chem. Phys. 152, 293 (1991).
10. P. Dupré, Chem. Phys. 196, 239 (1995).
11. P. Dupré, P. G. Green, and R. W. Field, Chem. Phys. 196, 221 (1995).
12. J. Zhang, C. W. Riehn, M. Dulligan, and C. Wittig, J. Chem. Phys. 103, 5860 (1995).
13. P. Swiderek, M. Michaud, and L. Sanche, J. Chem. Phys. 106, 9403 (1997).
14. M. Ahmed, D. S. Peterka, and A. G. Suits, J. Chem. Phys. 110, 4248 (1999).
15. W. E. Kammer, Chem. Phys. Lett. 6, 529 (1970).
16. D. Demoulin and M. Jungen, Theor. Chim. Acta 34, 1 (1974).
17. D. Demoulin, Chem. Phys. 11, 329 (1975).
18. R. W. Wetmore and H. F. Schaefer III, J. Chem. Phys. 69, 1648 (1978).
19. S. P. So, R. W. Wetmore, and H. F. Schaefer III, J. Chem. Phys. 73, 5706 (1980).
20. M. Perić, R. J. Buenker, and S. D. Peyerimhoff, Mol. Phys. 53, 1177 (1984).
21. H. Lischka and A. Karpfen, Chem. Phys. 102, 77 (1986).
22. G. Vacek, J. R. Thomas, B. J. DeLeeuw, and Y. Yamaguchi, J. Chem. Phys. 98, 4766 (1993).
23. Y. Yamaguchi, G. Vacek, and H. F. Schaefer, Theor. Chim. Acta 86, 97 (1993).
24. J. F. Stanton, C. Huang, and P. G. Szalay, J. Chem. Phys. 101, 1 (1994).
25. C. D. Sherrill, G. Vacek, Y. Yamaguchi, H. F. Schaefer III, J. F. Stanton, and J. Gauss, J. Chem. Phys. 104, 8507 (1996).
26. G. Vacek, C. D. Sherrill, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 104, 1774 (1996).
27. Q. Cui, K. Morukuma, and J. F. Stanton, Chem. Phys. Lett. 263, 46 (1996).
28. Q. Cui and K. Morukuma, Chem. Phys. Lett. 272, 319 (1997).
29. K. Malsch, R. Rebentisch, P. Swiderek, and G. Hohlneicher, Theor. Chem. Acc. 100, 171 (1998).
30. C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 113, 1447 (2000).
31. K. Malsch, G. Hohlneicher, R. Schork, and H. Köppel, Phys. Chem. Chem. Phys. 3, 5393 (2001).
32. R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. J. Ernzerhof, J. Chem. Phys. 96, 2085 (1991).
33. R. Shepard, in Modern Electronic Structure Theory Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 345.
34. H. Lischka, M. Dallos, and R. Shepard, Mol. Phys. 100, 1647 (2002).
35. I. Shavitt, Methods of Electronic Structure Theory (Plenum, New York, 1977), p. 189.
36. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
37. P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 103, 3600 (1995).
38. B. Schubert, H. Köppel, E. Ventura, M. Dallos, and H. Lischka (unpublished).
39. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
40. P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 72, 278 (1981).
41. A. Bunge, J. Chem. Phys. 53, 20 (1970).
42. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
43. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, and J. Olsen, Chem. Phys. Lett. 286, 243 (1998).
44. D. G. Truhlar, Chem. Phys. Lett. 294, 45 (1998).
45. M. Dallos, Th. Müller, H. Lischka, and R. Shepard, J. Chem. Phys. 114, 746 (2001).
46. Th. Müller, M. Dallos, H. Lischka, Z. Dubrovay, and P. G. Szalay, Theor. Chim. Acta 105, 227 (2001).
47. H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, Th. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita, and Z. Zhang, Phys. Chem. Chem. Phys. 3, 664 (2001).
48. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J. Zhao, Int. J. Quantum Chem., Quantum Chem. Symp. S22, 149 (1988).
49. Columbus, an ab initio electronic structure program, release 5.8, 2001, H. Lischka, R. Shepard, I. Shavitt et al.
50. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al., Dalton, an ab initio electronic structure program, Release 1.0, 1997.
51. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992).
52. P. Csaszar and P. Pulay, J. Mol. Struct. 114, 31 (1984).
53. M. Dallos, H. Lischka, E. Ventura do Monte, M. Hirsch, and W. Quapp, J. Comput. Chem. 23, 576 (2002).
54. W. Quapp, M. Hirsch, O. Imig, and D. Heidrich, J. Comput. Chem. 19, 1087 (1998).
55. P. Pulay, G. Fogarasi, G. Pongorl, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc. 105, 7037 (1983).
56. T. R. Huet, M. Godefroid, and M. Herman, J. Mol. Spectrosc. 114, 32 (1990).
57. H. Th. Le, M. Flock, and M. Th. Nguyen, J. Chem. Phys. 112, 7008 (2002).
58. A. Baldacci, S. Ghersetti, S. C. Hurlock, and K. Nahari Rao, J. Mol. Spectrosc. 59, 116 (1976).
59. J. D. Tobiason, A. L. Utz, E. L. Sibert III, and F. F. Crim, J. Chem. Phys. 99, 5762 (1993).