Funct. Mater. 2014; 21 (2): 124-129.

http://dx.doi.org/10.15407/fm21.02.124

Excited state structural analysis for correlated many-electron systems

A.V. Luzanov

STC "Institute for Single Crystals", National Academy of Sciences of Ukraine, 61001 Kharkiv, Ukraine

Abstract: 

The excited states structural analysis (ESSA) which was previously developed by the author and coll. (1980, 2010) is extended to a typical equation-of-motion approach within the coupled cluster theory. The extended ESSA allows one to interpret highly correlated excited states, particularly those which occur in molecular singlet fission processes and related optoelectronic devices.

References: 

1. Organic Light-emitting Diodes: Materials, Devices and Applications, ed. by A.Buckley, Woodhead Publishing, Cambridge (2013).

2. B.Minaev, G.Baryshnikov, H.Agren, Phys. Chem. Chem. Phys., 17, 1719 (2014). http://dx.doi.org/10.1039/C3CP53806K

3. Organic Photovoltaics. Concepts and Realization, ed. by C.J.Brabec, V.Dyakonov, J.Parisi, N.S.Sariciftci, Springer, Berlin (2003).

4. H.M.Jaeger, K.Hyeon-Deuk, O.V.Prezhdo, Acc. Chem. Res., 46, 1280 (2013). http://dx.doi.org/10.1021/ar3002365

5. P.M.Zimmerman, C.B.Musgrave, M.Head-Gordon, Acc. Chem. Res., 46, 1339 (2013). http://dx.doi.org/10.1021/ar3001734

6. M.B.Smith, J.Michl, Annu. Rev. Phys. Chem., 64, 361 (2013) http://dx.doi.org/10.1146/annurev-physchem-040412-110130

7. X.Feng, A.V.Luzanov, A.I.Krylov, J. Phys. Chem. Lett., 4, 3845 (2013). http://dx.doi.org/10.1021/jz402122m

8. A.V.Luzanov, Uspekhi Khimii, 49, 1033 (1980). http://dx.doi.org/10.1070/RC1980v049n11ABEH002525

9. A.V.Luzanov, O.A.Zhikol, Int. J. Quant. Chem., 110, 902 (2010).

10. A.V.Luzanov, O.A.Zhikol, in: Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends, eds. J.Leszczynski, M.K.Shukla, Springer, New York (2012), p.415.

11. F.Plasser, H.Lischka, J. Chem. Theory Comp., 8, 2777 (2012). http://dx.doi.org/10.1021/ct300307c

12. I.Shavitt, R.J.Bartlett, Many-body Methods in Chemistry and Physics, Cambridge University Press, Cambridge (2009).

13. A.V.Luzanov, V.F.Pedash, Theor. Exp. Chem., 15, 338 (1979). http://dx.doi.org/10.1007/BF00520694

14. A.I.Krylov, Annu. Rev. Phys. Chem., 59, 433 (2008). http://dx.doi.org/10.1146/annurev.physchem.59.032607.093602

15. A.B.Zakharov, V.V.Ivanov, L.Adamowicz, J. Phys. Chem. C, 118, 8111 (2014). http://dx.doi.org/10.1021/jp5002176

16. T.Yasuike, K.Nobusada, M.Hayashi, Phys. Rev. A, 83, 013201 (2011). http://dx.doi.org/10.1103/PhysRevA.83.013201

17. A.V.Luzanov, Int. J. Quant. Chem., 112, 2915 (2012). http://dx.doi.org/10.1002/qua.24101

18. A.I.Krylov, C.D.Sherrill, M.Head-Gordon, J. Chem. Phys., 113, 6509 (2000). http://dx.doi.org/10.1063/1.1311292

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