Theoretical study of low-lying excited states of X2CY (X = F, Cl; Y = O, S) using the equation-of-motion coupled-cluster theory

Molecular Physics

Volumn 103, Issue 15-16, 2005, Pages 2247-2254

  Choi, Heechol ^a   Kyoung, Koo Baeck ^a  

^a Gangneung Wonju National University   (South Korea)

Author keywords

Equation of motion coupled cluster theory; Low lying excited states

Indexed keywords

EQUATIONS OF MOTION; FLUORESCENCE; GROUND STATE;

LOW-LYING EXCITED STATES; SPECTROSCOPIC CONSTANTS;

SPECTROSCOPIC ANALYSIS;

EID: 27844595923     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500083341     Document Type: Article

References (37)

1. T.A. Ryan, C. Ryan, E.A. Seddon, K.R. Seddon. Phosgene and Related Carbonyl Halides, Elsevier, Amsterdam (1996).
2. S.J. Formosinho, L.G. Arnaut. Adv. Photochem., 16, 67 (1991).
3. P. Wagner, B.-S. Park. Org. Photochem., 11, 227 (1991).
4. A. Maciejewski, R.P. Steer. Chem. Rev., 93, 67 (1993).
5. M. Kasha. Discuss. Faraday Soc., 9, 14 (1950).
6. A. Kapur, R.P. Steer, P.G. Mezey. J. chem. Phys., 69, 968 (1978).
7. A. Kapur, R.P. Steer, P.G. Mezey. J. chem. Phys., 70, 745 (1979).
8. S. Simard, A.E. Bruno, P.G. Mezey, R.P. Steer. Chem. Phys., 103, 75 (1986).
9. B. Strickler, M. Gruebele. Chem. Phys. Lett., 349, 137 (2001).
10. A.M. Warsylewicz, K.J. Falk, R.P. Steer. Chem. Phys. Lett., 352, 48 (2002).
11. T. Fujiwara, E.C. Lim, D.C. Moule. J. chem. Phys., 119, 7741 (2003).
12. R.J. Bartlett, J.F. Stanton. Rev. Comput. Chem., 5, 65 (1994).
13. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon. Chem. Phys. Lett., 157, 479 (1989).
14. J.D. Watts, R.J. Bartlett. Chem. Phys. Lett., 258, 581 (1996);
15. O. Christiansen, H. Koch, P. Jørgensen. J. chem. Phys., 105, 1451 (1996).
16. G.D. Purvis, III, R.J. Bartlett. J. chem. Phys., 76, 1910 (1982).
17. J.F. Stanton, R.J. Bartlett. J. chem. Phys., 98, 7029 (1993).
18. J. Gauss, J.F. Stanton, R.J. Bartlett. J. chem. Phys., 95, 2623 (1991).
19. J.F. Stanton, J. Gauss. J. chem. Phys., 100, 4695 (1994).
20. K.K. Baeck, J.D. Watts, R.J. Bartlett. J. chem. Phys., 107, 3853 (1997).
21. K.K. Baeck. J. chem. Phys., 112, 1 (2000).
22. K.K. Baeck, S.I. Jeon. Bull. Korean Chem. Soc., 21, 720 (2000).
23. ACES-II is a program product of the Quantum Theory Project, University of Florida. Authors: J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.R. Gwaltney, S. Beck, A. Balkova, D.E. Berhholdt, K.K. Baeck, P. Rozyczko, H. Sekino, C. Huber, R.J. Bartlett.
24. Integral packages included are VMOL (J. Almlöf, P.R. Taylor),
25. VPROPS (P. Taylor),
26. ABACUS (T. Helgaker, H.J.Aa. Jensen, P. Jørgensen, J. Olsen, P.R. Taylor).
27. Refer to the 'Input Manual for ACES-II' for further details.
28. D.R. Carpenter, D.F. Rimmer, J.G. Smith, D.H. Whiffen. J. chem. Soc. Faraday Trans., 211, 1752 (1975).
29. M. Nakata, T. Fukuyama, K. Kuchitsu. J. molec. Struct., 81, 121 (1982).
30. D.J. Clouthier, D.C. Moule. J. molec. Spectrosc., 87, 471 (1981).
31. D.C. Moule, C.R. Subramainam. J. molec. Spectrosc., 48, 336 (1973).
32. B. Simard, V.J. MacKenzie, P.A. Hackett. Can. J. chem., 72, 745 (1994).
33. M. Ludwiczak, D.R. Latimer, R.P. Steer. J. molec. Spectrosc., 147, 414 (1991).
34. M.J. Hopper, J.W. Russell, J. Overend. J. chem. Phys., 48, 3765 (1968).
35. M.J. Hopper, J.W. Russell, J. Overend. Spectrochim. Acta A, 28, 1215 (1972).
36. A.J. Careless, H.W. Kroto, B.M. Landsberg. Chem. Phys., 1, 371 (1973).
37. G. Herzberg. Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand, Princeton, NJ (1966).