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Volumn 119, Issue 2, 2003, Pages 737-753

Theoretical study of the low-lying excited singlet states of furan

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; RELAXATION PROCESSES;

EID: 0042266726     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1578051     Document Type: Article
Times cited : (67)

References (84)
  • 1
    • 0011441341 scopus 로고
    • Wiley, New York
    • The Chemistry of Heterocyclic Compounds, edited by R.A. Jones, E.C. Taylor, and A. Weissberger (Wiley, New York, 1990), Vol. 48, Part I; ibid., Part 2 (Wiley, New York, 1992); Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J.L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
    • (1990) The Chemistry of Heterocyclic Compounds , vol.48 , Issue.PART I
    • Jones, R.A.1    Taylor, E.C.2    Weissberger, A.3
  • 2
    • 0041902606 scopus 로고
    • Wiley, New York
    • The Chemistry of Heterocyclic Compounds, edited by R.A. Jones, E.C. Taylor, and A. Weissberger (Wiley, New York, 1990), Vol. 48, Part I; ibid., Part 2 (Wiley, New York, 1992); Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J.L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
    • (1992) The Chemistry of Heterocyclic Compounds , Issue.PART 2
  • 8
  • 15
    • 0000764526 scopus 로고
    • W.M. Flicker, O.A. Mosher,. and A. Kuppermann, Chem. Phys. Lett. 38, 489 (1976); J. Chem. Phys. 64, 1315 (1976).
    • (1976) J. Chem. Phys. , vol.64 , pp. 1315
  • 39
    • 0002532117 scopus 로고
    • G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963); T. Carrington, ibid. 53, 27 (1972); H.C. Longuet-Higgins, U. Öpik, M.H. Pryce, and R.A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
    • (1963) Discuss. Faraday Soc. , vol.35 , pp. 77
    • Herzberg, G.1    Longuet-Higgins, H.C.2
  • 40
    • 5644271426 scopus 로고
    • G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963); T. Carrington, ibid. 53, 27 (1972); H.C. Longuet-Higgins, U. Öpik, M.H. Pryce, and R.A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
    • (1972) Discuss. Faraday Soc. , vol.53 , pp. 27
    • Carrington, T.1
  • 42
  • 43
    • 0030495574 scopus 로고    scopus 로고
    • D.R. Yarkony, J. Phys. Chem. A 105, 6277 (2001); Rev. Mod. Phys. 68, 985 (1996).
    • (1996) Rev. Mod. Phys. , vol.68 , pp. 985
  • 45
    • 84987143376 scopus 로고
    • H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
    • (1984) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.18 , pp. 255
    • Sekino, H.1    Bartlett, R.J.2
  • 46
    • 4243864319 scopus 로고
    • H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
    • (1989) Chem. Phys. Lett. , vol.164 , pp. 57
    • Geertsen, J.1    Rittby, M.2    Bartlett, R.J.3
  • 47
    • 36448999950 scopus 로고
    • H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029
    • Stanton, J.F.1    Bartlett, R.J.2
  • 49
    • 4243215242 scopus 로고
    • H. Nakatsuji and K. Hirao, Chem. Phys. Lett. 47, 569 (1977); H. Nakatsuji, ibid. 67, 329 (1979); 67, 334 (1979).
    • (1979) Chem. Phys. Lett. , vol.67 , pp. 329
    • Nakatsuji, H.1
  • 50
    • 4243872973 scopus 로고
    • H. Nakatsuji and K. Hirao, Chem. Phys. Lett. 47, 569 (1977); H. Nakatsuji, ibid. 67, 329 (1979); 67, 334 (1979).
    • (1979) Chem. Phys. Lett. , vol.67 , pp. 334
  • 51
    • 0000502689 scopus 로고
    • E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983); H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, ibid. 93, 3345 (1990).
    • (1983) Phys. Rev. A , vol.28 , pp. 1217
    • Dalgaard, E.1    Monkhorst, H.J.2
  • 52
    • 36549100024 scopus 로고
    • E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983); H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, ibid. 93, 3345 (1990).
    • (1990) J. Chem. Phys. , vol.93 , pp. 3333
    • Koch, H.1    Jørgensen, P.2
  • 56
    • 0041401613 scopus 로고    scopus 로고
    • ACES II is a program product of the Quantum Theory Project, University of Florida, J.F. Stanton, J. Gauss, J.D. Watts et al., Integral packages included are VMOL (J. Almlöf and P.R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor)
    • ACES II is a program product of the Quantum Theory Project, University of Florida, J.F. Stanton, J. Gauss, J.D. Watts et al., Integral packages included are VMOL (J. Almlöf and P.R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor)
  • 58
    • 24444434383 scopus 로고
    • H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988); P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
    • (1988) J. Chem. Phys. , vol.89 , pp. 5803
    • Werner, H.-J.1    Knowles, P.J.2
  • 60
    • 0037780883 scopus 로고
    • H.-J. Werner and P.J. Knowles, J. Chem. Phys. 82, 5053 (1985); P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
    • (1985) J. Chem. Phys. , vol.82 , pp. 5053
    • Werner, H.-J.1    Knowles, P.J.2
  • 62
    • 0041401609 scopus 로고    scopus 로고
    • note
    • MOLPRO, a package of ab initia programs designed by H.-J. Werner and P. J. Knowles, et al., version 2002.1.
    • Werner, H.-J.1    Knowles, P.J.2
  • 66
    • 0035881109 scopus 로고    scopus 로고
    • E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
    • (2001) J. Chem. Phys. , vol.115 , pp. 3015
    • Larsen, E.1    Hald, K.2    Olsen, J.3    Jørgensen, P.4
  • 67
    • 0035934198 scopus 로고    scopus 로고
    • E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
    • (2001) J. Chem. Phys. , vol.115 , pp. 3545
    • Hald, K.1    Hättig, C.2    Olsen, J.3    Jørgensen, P.4
  • 68
    • 0030167115 scopus 로고    scopus 로고
    • E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 185
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3    Olsen, J.4
  • 69
    • 58149324359 scopus 로고
    • E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
    • (1995) Chem. Phys. Lett. , vol.244 , pp. 75
    • Koch, H.1    Christiansen, O.2    Jørgensen, P.3    Olsen, J.4
  • 76
    • 0041902598 scopus 로고    scopus 로고
    • note
    • When comparing harmonic frequencies of the different electronic states one should be aware that the two sets of normal modes can often be quite distinct.
  • 77
    • 0041401612 scopus 로고    scopus 로고
    • note
    • 2( V) state follows from the results of Table II in Ref. 21.
  • 79
    • 0041401611 scopus 로고    scopus 로고
    • note
    • In certain cases the calculations converge to a wrong root ("root flipping" problem), which is probably related to fact that the CIS scheme is used for the construction of a trial vector in the iterative solution of the EOMCCSD equations. Since the CIS does not account for doubly-excited configurations, the resulting trial vectors may poorly describe the state under investigation.
  • 82
    • 0041902600 scopus 로고    scopus 로고
    • note
    • s).


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