DFG Nationallizenz: Electronic configurations of amido radicals

Verfasser

Titel

Jahr

Koenig, T..

Electronic configurations of amido radicals
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 96, No. 14 (1974), p. 4573-4577
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1974

1. Verfasser:	Koenig, T..
beteiligte Personen:	Hoobler, J. A.. , Klopfenstein, C. E.. , Hedden, G.. , Sunderman, F.. , Russell, B. R..
Format:	Elektronisch
Sprache:	English
Erschienen:	s.l. : American Chemical Society, 1974.
Serie:	ACS Legacy Archives [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1021/ja00821a036

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Verfasser

Titel

Jahr

Kollmar, C.., Sixl, H..

Electronic states of the π-radical electron of a carbene chain end on a polydiacetylene chain: Comparison of the configuration model and the continuum model
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 2 (1987), p. 1396-1400
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1987

Electronic states of a single pz-radical electron moving on a polydiacetylene chain are described using a simplified version of the configuration model and a quantum mechanical continuum model. The two models are compared by a mathematical transition from the discrete sites of the configuration... mehr

beteiligte Personen:	Kollmar, C.. , Sixl, H..
Format:	Elektronisch
Sprache:	English
Erschienen:	1987.
Serie:	AIP Digital Archive [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1063/1.453268

Mozdor, E. V., Kruglyak, Yu. A., ...

Matrix elements for operators for physical quantities in one-configuration functions of radicals
in: Theoretical and experimental chemistry , ISSN 1573-935X, ZDB-ID 2037561X Vol. 5 (6. 1972), p. 509-514
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1972

Abstract Some basis vectors are constructed for singly and doubly excited configurations of molecules and radicals for the method of configuration interaction in the second-quantization representation. The matrix elements of the Hamiltonian are derived for these. A method is given for calculating... mehr

beteiligte Personen:	Mozdor, E. V. , Kruglyak, Yu. A. , Kuprievich, V. A.
Format:	Elektronisch
Sprache:	English
Erschienen:	1972.
Serie:	Springer Online Journal Archives 1860-2000 [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1007/BF00526265

Mozdor, E. V., Kruglyak, Yu. A.

Electronic structure of the ground state of the benzyl radical
in: Theoretical and experimental chemistry , ISSN 1573-935X, ZDB-ID 2037561X Vol. 5 (6. 1972), p. 515-521
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1972

Abstract Results from the π-electron approximation are given for the total energy, spin-density distribution, and electron density, which have been derived by configuration interaction via self-consistent orbitals for closed and open shells and with allowance for all singly excited... mehr

beteiligte Personen:	Mozdor, E. V. , Kruglyak, Yu. A.
Format:	Elektronisch
Sprache:	English
Erschienen:	1972.
Serie:	Springer Online Journal Archives 1860-2000 [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1007/BF00526266

Kuhn, Jakob, Čársky, Petr, ...

SCF-CI MO treatment of radicals having degenerate ground states
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 33 (3. 1974), p. 263-268
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1974

Abstract A form of the configuration interaction method is described which accommodates radicals having a doubly degenerate molecular orbital occupied by one or three electrons. The procedure covers all types of excited configurations corresponding formally to one-electron promotions from the... mehr

beteiligte Personen:	Kuhn, Jakob , Čársky, Petr , Zahradnik, Rudolf
Format:	Elektronisch
Sprache:	English
Erschienen:	1974.
Serie:	Springer Online Journal Archives 1860-2000 [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1007/BF00551260

Degtyarev, L. S., Kachkovskii, A. D., ...

Electronic structure and absorption spectra of verdazyl radicals, the corresponding cations, and leuco compounds
in: Theoretical and experimental chemistry , ISSN 1573-935X, ZDB-ID 2037561X Vol. 22 (4. 1987), p. 452-456
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1987

Abstract The wavelengths of transitions in electronic absorption spectra of verdazyl radicals, the corresponding cations, and leuco compounds were calculated in valence and π-electron approximations with allowance for configuration interaction. It was shown that the longest-wave bands in the... mehr

beteiligte Personen:	Degtyarev, L. S. , Kachkovskii, A. D. , Stetsenko, A. A. , Dyadyusha, G. G.
Format:	Elektronisch
Sprache:	English
Erschienen:	1987.
Serie:	Springer Online Journal Archives 1860-2000 [Dig. Serial]
Schlagwörter:
URL:	http://dx.doi.org/10.1007/BF00523824