---

Prog. Theor. Phys. Vol. 49 No. 1 (1973) pp. 1-21

Theoretical Study of Optical Absorption Curves of Molecules. I

— Feasible Method to Calculate Optical Absorption Curves of Large Molecules —

Toshiaki Kakitani

Research Institute for Fundamental Physics, Kyoto University, Kyoto

(Received July 12, 1972)

Abstract:

A feasible method to obtain theoretically optical absorption curves of large molecules is developed using Frank-Condon factors. To make calculations simple, we calculate Frank-Condon factors exaclty only for the vibrational modes whose displacements of normal coordinates accompanying the electronic transition are larger than a certain value, and put those of the remainder modes into one. We have examined the case where frequency shift accompanying the transition is very large, and discussed how the intensity distribution is altered by them. Theoretical basis of the Coulson's relation and the criterion to be safely applied to moleculres are studied, and this relation is found to be very useful to evaluate the magnitude of the displacement of the normal coordinate. In the end, as an example, the optical absorption curve of β-carotene is calculated.

URL : http://ptp.ipap.jp/link?PTP/49/1/
DOI : 10.1143/PTP.49.1

[ Full Text PDF : FREE ACCESS (1643K) ] Citation: Plain Text BiBTeX EndNote(RIS) RSS

See Also:

• Progress of Theoretical Physics Vol. 49 No. 6 (1973) pp. 2167b-2168 :

  Erratum : Theoretical Study of Optical Absorption Curves of Molecules. I

  Toshiaki Kakitani

---

References:

1. L. Zechmeister, Cis-Trans Isomeric Carotenoids, Vitamins A, and Arylpolynes (Springer-Verlag, Wien, 1962).
2. L. Salem, The Molecular Orbital Theory of Conjugated Systems (W. A. Benjamin, Inc., New York, 1966).
3. G. Herzberg, Molecular Spectra and Molecular Structure (D. van Nostrand Company, Inc., Toronto, New York, London, 1950, 1945, 1966), vols. I, II, III.
4. E. Hutchisson, Phys. Rev. 36 (1936), 410[APS].
5. S. H. Lin, Theor. Chim. Acta. 10 (1968), 301.
6. C. O. Hill and S. H. Lin, Trans. Faraday Soc. 67 (1971), 2833.
7. E. F. McCoy and I. G. Ross, Austr. J. Phys. (1962), 573.
8. T. Kakitani, J. Phys. Soc. Jpn. 29 (1970), 1562[JPSJ].
9. J. N. Murrell and J. A. Pople, Proc. Phys. Soc. A 69 (1956), 245.
10. A. D. Liehr, Ann. of Phys. 1 (1957), 221[CrossRef]; Can. J. Phys. 35 (1957), 1123.
11. D. P. Craig, J. Chem. Soc. (1950), 59.
12. A. D. Liehr and W. E. Moffitt, unpublished.
13. A. D. Liehr, Can. J. Phys. 36 (1958), 1588.
14. C. A. Coulson, Proc. R. Soc. A 169 (1939), 413.
15. G. R. Anderson and E. R. Lippincott, J. Chem. Phys. 55 (1971), 4077[CrossRef].
16. H. C. Longuet-Higgins and L. Salem, Proc. R. Soc. A 251 (1959), 172.
17. G. Herzberg, Molecular Spectra and Molecular Structure (D. Van Nostrand Company, Inc., Toronto, New York, London, 1945), vol. II, p. 193.
18. A. Streitwieser, Jr., Molecular Orbital Theory of Organic Chemists (John Wiley and Sons, Inc., New York, London, 1961), p. 105.
    K. Watanabe, J. Chem. Phys. 26 (1957), 542[CrossRef].
19. H. Suzuki and S. Mizuhashi, J. Phys. Soc. Jpn. 19 (1964), 724[JPSJ].
20. J. N. Loeb, P. K. Brown and G. Wald, Nature 184 (1959), 617.

Citing Article(s) :

1. Progress of Theoretical Physics Vol. 50 No. 1 (1973) pp. 17-36 :

   Theoretical Study of Optical Absorption Curves of Molecules. II

   Toshiaki Kakitani

2. Progress of Theoretical Physics Vol. 51 No. 3 (1974) pp. 656-673 :

   Theoretical Study of Optical Absorption Curves of Molecules. III

   Toshiaki Kakitani

3. Progress of Theoretical Physics Vol. 52 No. 6 (1974) pp. 1721-1736 :

   Theoretical Study of Optical Absorption Curves of Molecules. IV

   Toshiaki Kakitani

---

[PTP HOME] [BROWSE] [SEARCH] [SUBSCRIPTION] [SUBMISSION] [REGISTRATION]

Copyright © Progress of Theoretical Physics 2013 All rights reserved.