First-Principles Simulation of the UV Absorption Spectrum of Ketene

International Journal of Quantum Chemistry

Volumn 95, Issue 6, 2003, Pages 768-783

  Nooijen, Marcel ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

Coupled cluster; Excited states; Vibronic coupling

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; LIGHT ABSORPTION; OLEFINS; SYNCHROTRON RADIATION; ULTRAVIOLET RADIATION;

ULTRAVIOLET (UV) ABSORPTION;

QUANTUM THEORY;

EID: 0242497661     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10724     Document Type: Article

References (47)

1. Andersson, K.; Malmqvist, P. Å.; Roos, B. O. J Chem Phys 1992, 96, 1218.
2. Roos, B. O.; Fülscher, M.; Malmqvist, P.; Merchán, M.; Serrano-Andrés, L. In: Langhoff, S. R., Ed. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Kluwer: Dordrecht, The Netherlands, 1994; p. 357.
3. Roos, B. O.; Andersson, K.; Fulscher, M. P.; Malmqvist, P. Å.; Serrano-Andres, L.; Pierloot, K.; Merchan, M. Adv Chem Phys 1996, 93, 219.
4. Nakatsuji, H.; Hirao, K. J Chem Phys 1978, 68, 2053.
5. Nakatsuji, H.; Hirao, K. Chem Phys Lett 1978, 59, 362.
6. Koch, H.; Jørgensen, P. J Chem Phys 1990, 93, 3333.
7. Christiansen, O.; Koch, H.; Jørgensen, P. J Chem Phys 1995, 103, 7429.
8. Stanton, J. F.; Bartlett, R. J. J Chem Phys 1993, 98, 7029.
9. Bartlett, R. J.; Stanton, J. F. Rev Comp Chem 1994, 5, 65.
10. Nooijen, M.; Bartlett, R. J. J Chem Phys 1997, 106, 6441.
11. Nooijen, M.; Bartlett, R. J. J Chem Phys 1997, 106, 6449.
12. Nooijen, M.; Bartlett, R. J. J Chem Phys 1997, 107, 6812.
13. Bauernschmidt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454.
14. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1998, 109, 8218.
15. v. Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J Phys Chem A 1999, 103, 6835.
16. v. Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. Comput Phys Commun 1999, 118, 119.
17. Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; Serrano-Andres, L. Mol Phys 1999, 97, 859.
18. Stanton, J. F.; Gauss, J. J Chem Phys 1994, 100, 4695.
19. Stanton, J. F.; Gauss, J. J Chem Phys 1994, 101, 8938.
20. Gwaltney, S. R.; Bartlett, R. J.; Nooijen, M. J Chem Phys 1999, 111, 58.
21. Wladyslawski, M.; Nooijen, M. ACS Symp Ser 2002, 828, 65.
22. Wladyslawski, M.; Nooijen, M. To be submitted.
23. Ishida, M.; Toyota, K.; Ehara, M.; Nakatsuji, H. Chem Phys Lett 2001, 347, 493.
24. Toyota, K.; Ishida, M.; Ehara, M.; Frisch, M. J.; Nakatsuji, H. Chem Phys Lett 2003, 367, 730.
25. Deglmann, P.; Furche, F.; Ahlrichs, R. Chem Phys Lett 2002, 362, 511.
26. Christiansen, O.; Gauss, J.; Stanton, J. F.; Jorgensen, P. J Chem Phys 1999, 111, 525.
27. Heller, E. J. J Chem Phys 1976, 68, 3891.
28. Heller, E. J. Acc Chem Res 1981, 14, 4777.
29. Heller, E. J.; Sundberg, R. L.; Tannor, D. J Phys Chem 1982, 86, 1822.
30. Myers, A. B. Acc Chem Res 1997, 30, 519.
31. Köppel, H.; Domcke, W. In v. Rague-Schleyer, P., Ed. Encyclopedia of Computational Chemistry; Wiley: New York, 1998, p. 3166.
32. Köppel, H.; Domcke, W.; Cederbaum, L. S. Adv Chem Phys 1984, 57, 59.
33. Zgierski, M. Z.; Pawlikowski, M. J Chem Phys 1979, 70, 3444.
34. Zgierski, M. Z. Chem Phys 1986, 108, 61.
35. Zgierski, M. Z. Chem Phys Lett 1987, 136, 252.
36. Ben-Nun, M.; Martinez, T. J. Chem Phys 2000, 259, 237.
37. Ben-Nun, M.; Quenneville, J.; Martinez, T. J. J Phys Chem A 2000, 104, 5161.
38. Stanton, J. F.; Sattelmeyer, K. W.; Gauss, J.; Allan, M.; Skalicky, T.; Bally, T. J Chem Phys 2001, 115, 1.
39. Chiang, S.-Y.; Bahou, M.; Wu, Y.-J.; Lee, Y.-P. J Chem Phys 2002, 117, 4306.
40. Szalay, P. G.; Cszaszar, A. G.; Nemes, L. J Chem Phys 1996, 105, 1034.
41. Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; Balkova, A.; Bernholdt, D. E.; Baeck, K.-K.; Rozyczko, P.; Sekino, H.; Huber, C.; Bartlett, R. J. ACES II; Quantum Theory Project; University of Florida: Gainesville, FL, 1992; integral packages included are VMOL (Almlof, J.; Taylor, P. R.), VPROPS (Taylor, P. R.), and ABACUS (Helgaker, T.; Aa Jensen, H. J.; Jorgensen, P.; Taylor, P. R.).
42. Nooijen, M. Spectrochim Acta A 1999, 55, 539.
43. Hazra, A.; Nooijen, M. In preparation.
44. Sadlej, A. Theor Chim Acta 1991, 79, 123.
45. Brown, R. D.; Godfrey, P. D.; McNaughton, D.; Pierlot, A. P.; Taylor, W. H. J Mol Spectrosc 1990, 140, 340.
46. East, A. L. L.; Allen, W. D.; Klippenstein, S. J. J Chem Phys 1995, 102, 8506.
47. Allen, W. D.; Schaefer, H. F., III. J Chem Phys 1988, 89, 329.