The Brueckner π-orbitals in CCD computations of the rotational barrier in cumulenes
Abstract
We present some estimates for barriers of internal rotation in cumulenes, proceeding from the CCD model as a simple workable approach in the coupled cluster theory. The difficulties of treating corresponding biradicaloid transition states are considerably alleviated thanks to the Brueckner orbitals in the reference determinant which generates cluster amplitudes of the CCD method. All calculations are carried out in the framework of the conventional π-scheme. For assesing the accuracy of the used Brueckner approach BDCC, computations within the π-electron full configuration interaction method are provided.
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References
K. A. Brueckner, Phys. Rev. 96, 508 (1956); K. A. Brueckner, W. Wada, Phys. Rev. 103, 1008 (1956).
R. K. Nesbet, Phys. Rev. 109, 1632 (1958); R. K. Nesbet, Variational principles and methods in theoretical physics and chemistry (Cambridge Univ. Press, New York, 2003).
D. Crawford and H. F. Schaefer, Rev. Comp. Chem. 14, 33 (2000).
R. J. Bartlett and J. F. Stanton, Rev. Comp. Chem. 5, 65 (1994).
N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, G. W. Trucks, Chem. Phys. Lett. 164 ,185 (1989).
J. Cizek , J. Chem. Phys. 45, 4256 (1966).
J. A. Pople, R. Krishnan, H. B. Schlegel, J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).
A. V. Luzanov, O. V. Prezhdo, J. Chem. Phys. 135, 094107 (2011).
E. M. SHustorovich, E`lektronnoe stroenie polimerny'h molekul s kratny'mi svyazyami v os-novnoy cepi (Nauka. M. 1967).
Yu. F. Pedash, V. V. Ivanov, A. V. Luzanov Theor. Exp. Chem. 28, 114 (1992).
A. V. Luzanov, Yu. F. Pedash, V. V. Ivanov, J. Struct. Chem. 30, 701 (1989).
A. V. Luzanov, Yu. F. Pedash, S. Mokhamad, Theor. Exp. Chem. 26, 585 (1990).
A.V. Luzanov, E. N. Babich, V. V. Ivanov, J. Mol. Struct. (Theochem). 311, 211 (1994).
A. V. Luzanov, J. Struct. Chem. 43, 189 (2002).
A. V. Luzanov, O. V. Prezhdo, J. Chem. Phys. 125, 154106 (2006).
C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
M. M.Mestechkin, Nestabil'nost' uravneniy Hartri-Foka i ustoychivost' molekul (Naukova dumka. Kiev. 1986).
B. N. Plakhutin, in Reviews of Modern Quantum Chemistry, edited by K. D. Sen (World Sci-entific. Singapore. 2002), Vol. I, p.16-42.
A. V. Luzanov, O. A. Zhikol, Int. J. Quantum Chem. 104, 167 (2005).
R. Seeger, R. Krishman, J. A. Pople, P. v. R. Schleyer, J. Am. Chem. Soc. 99, 7103 (1977).
R. Kuhn, B. Schulz, J. C. Joachims, Angew. Chem. 78, 449 (1966).
A. Loesche, Kerninduction (VEB Deutcher. Berlin. 1957).
M. V. Vol'kenshteyn, Konfiguracionnaya statistika polimerny'h cepey. (AN SSSR. M.-L. 1959).
V. V. Ivanov, D. I. Lyakh, L. Adamowicz, Annu. Rep. Prog. Chem. C 107, 169 (2011).
P. Pulay, Int. J. Quantum Chem. 111, 3273 (2011).
S. Larsson, Int. J. Quantum Chem. 111, 3424 (2011).
J. Olsen, Int. J. Quantum Chem. 111, 3467 (2011).
