Abstract
Models of quantum-chemical calculation of rate constants for internal processes and intersystem crossing in polyatomic molecules are considered. The influence of the nature of electronically excited states in organic compounds is investigated. It is shown that the explicit allowance for the nature of wave functions of electronic states for estimation of electronic matrix elements of nonadiabaticity operators and spin-orbit interaction allows photophysical processes in organic compounds to be considered in detail.
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References
A. N. Terenin, Photonics of Dye Molecules [in Russian], Nauka, Leningrad (1967).
G. V. Mayer, Photophysical Processes and Lasing Ability of Aromatic Molecules [in Russian], Publishing House of Tomsk State University, Tomsk (1992).
G. V. Mayer, V. Ya. Artyukhov, O. K. Bazyl, et al., Electronically Excited States and Photochemistry of Organic Compounds [in Russian], Nauka, Novosibirsk (1997).
V. Ya. Artyukhov and A. I. Galeeva, Russ. Phys. J., 29, No. 11, 949 (1986).
V. Ya. Artyukhov, T. N. Kopylova, L. G. Samsonova, et al., Russ. Phys. J., 51, No. 10, 1097 (2008).
B. Genri and M. Kasha, Usp. Fiz. Nauk, 108, 113 (1973).
M. Bixon and J. Jortner, J. Chem. Phys., 48, 715 (1968).
V. G. Plotnikov and G. G. Konoplev, Fiz. Tverd. Tela, 15, 680 (1973).
K. Freed and J. Jortner, J. Chem. Phys., 50, 2916 (1969).
V. G. Plotnikov and B. A. Dolgikh, Opt. Spektrosk., 43, 882 (1977).
V. L. Ermolaev, E. B. Sveshnikova, and V. S. Tachin, Opt. Spektrosk., 41, 313 (1976).
V. L. Ermolaev and E. V. Sveshnikova, Chem. Phys. Lett., 23, 349 (1973).
V. Ya, Artyukhov, A. I. Galeeva, G. V. Mayer, and V. V. Ponomarev, Opt. Spectrosk., 82, No. 4, 520 (1997).
G. V. Mayer, V. A. Artyukhov, and N. R. Rib, Russ. Phys. J., 36, No. 10, 949 (1993).
V. Ya. Artyukhov and G. V. Mayer, Russ. Phys. J., 43, No. 10, 829 (2000).
V. Ya. Artyukhov and G. V. Mayer, Russ. J. Phys. Chem., 75, No. 6, 1043 (2001).
V. Ya. Artyukhov and G. V. Mayer, J. Appl. Spectrosc., 69, No. 2, 197 (2002).
V. Ya. Artyukhov and V. A. Pomogaev, Russ. Phys. J., 43, No. 7, 68 (2000).
T. Forster, Disc. Faraday Soc., 27, 7 (1959).
D. L. Dexter, J. Chem. Phys., 21, 836 (1953).
Certificate of State Registration of Computer Program No. 2014 4660008 “Constant 1.02. Calculation of the rate constant of internal conversion in a polyatomic molecule” (October 1, 2014).
S. McGlynn, T. Azumi, and M. Kinoshita, Molecular Spectroscopy of the Triplet State [Russian translation], Mir, Moscow (1974).
R. L. Ellis and H. H. Jaffè, in: Semiempirical Methods of Electronic Structure Calculation. Part B. Applications, G. A. Segal, ed., Plenum Press, New York; London (1977), pp. 49-98.
E. Clementi, Mol. Phys., 6, 439 (1961).
V. G. Plotnikov, Zh. Fiz. Khim., No. 11, 1673 (2014).
V. G. Plotnikov, Int. J. Quant. Chem., 16, 527 (1979).
J. M. S. Dewar and R. C. Dougherty, The PMO Theory of Organic Chemistry, Plenum Press, New York (1975)
A. S. Davydov, Quantum Mechanics [in Russian], Nauka, Moscow (1973).
R. Pariser, J. Chem. Phys., 24, No. 2, 250 (1956).
R. M. Hochstrasser, Molecular Aspects of Symmetry, W. A. Benjamin, New York (1966).
Certificate of State Registration of Computer Program No. 2015610714 “Constant 2.02. Calculation of the rate constant of intersystem crossing in a multiatomic organic molecule” (January 10, 2015).
S. S. Batsanov and R. A. Zvyagina, Overlapping Integrals and Problem of Effective Charges, Vol. 1 [in Russian], Nauka, Novosibirsk (1966).
G. Burns, J. Chem. Phys., 41, 1521 (1964).
B. A. Dolgikh and V. G. Plotnikov, Opt. Spektrosk., 47, No. 2, 231 (1979).
E. N. Bodunov, Opt. Spektrosk., 40, 942 (1976).
V. G. Plotnikov, Usp. Khim., 44, 327 (1980).
V. G. Plotnikov and G. V. Mayer, Opt. Spektrosk., 47, 113 (1979).
V. G. Plotnikov and A. A. Efimov, Usp. Khim., 59, 1362 (1990).
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 42–53, April, 2016.
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Mayer, G.V., Plotnikov, V.G. & Artyukhov, V.Y. Nature of Electronically Excited States of Organic Compounds and Processes of Nonradiative Conversion. Russ Phys J 59, 513–524 (2016). https://doi.org/10.1007/s11182-016-0801-0
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DOI: https://doi.org/10.1007/s11182-016-0801-0