Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Yu. F. Pedash"'
Publikováno v:
Telecommunications and Radio Engineering. 65:1003-1014
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad15c8f13c9336bf75003bace9b7c1ff
https://doi.org/10.1615/telecomradeng.v65.i11.40
https://doi.org/10.1615/telecomradeng.v65.i11.40
Autor:
Yu. F. Pedash, A. Yu. Semenov
Publikováno v:
Journal of Structural Chemistry. 39:437-441
For a model molecular complex, analytical expressions are obtained for the coefficients A3 and A6 of dipole polarizability expansion in a reciprocal power series of intermolecular distances in terms of the variational (VPT) and bound (BPT) Hartree-Fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c69c86dcb5d7fdbfafdecabed4b72b39
https://doi.org/10.1007/bf02873655
https://doi.org/10.1007/bf02873655
Autor:
A. Yu. Semenov, Yu. F. Pedash
Publikováno v:
Theoretical and Experimental Chemistry. 28:23-26
It has been found that in the transconfiguration, the Huckel hyperpolarizability of π-shells (\(\overline \gamma \)) vanishes at a bond angle of 125‡. The cis configuration is characterized by alternation of the sign of\(\overline \gamma \), depen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::426f3b81a081ac595c8a722760a37f6d
https://doi.org/10.1007/bf01006988
https://doi.org/10.1007/bf01006988
Publikováno v:
Theoretical and Experimental Chemistry. 28:19-22
It has been established that the second hyperpolarizability of short polyenes with 2–10 carbon atoms increases in proportion to N3.95 in the complete configuration interaction method, and in proportion to N5.97 in the restricted Hartree-Fock method
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa9285f9fa2450beb15c28e371693e8f
https://doi.org/10.1007/bf01006987
https://doi.org/10.1007/bf01006987
Publikováno v:
Theoretical and Experimental Chemistry. 26:669-672
In the π-electron approximation taking into account Coulomb repulsion and electron correlation, we have calculated the excitation energy λs of the state with spin s=1, 2, 3 in long polyacetylene chains. From numerical calculations, we have establis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d27843372d67429f4ca32009d567d10a
https://doi.org/10.1007/bf00536434
https://doi.org/10.1007/bf00536434
Publikováno v:
Theoretical and Experimental Chemistry. 26:605-611
On the basis of analysis of the electron density redistribution upon excitation, drawing on charge transfer numbers, we have considered the nature of the electronic transitions in the absorption spectra of analogs of 2,5-diphenyloxazole, in which the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38233506620641486a3a7b82bf28d7ae
https://doi.org/10.1007/bf00536423
https://doi.org/10.1007/bf00536423
Publikováno v:
Theoretical and Experimental Chemistry. 26:381-384
Within the framework of the π-electron approximation, matrix elements have been calculated for the operator of spin-orbit coupling (SOC) between singlet and triplet terms of oxazole derivatives with condensed naphthalene, quinoline, coumarin, and ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb08648efe17ccc53553791b9256495e
https://doi.org/10.1007/bf00530249
https://doi.org/10.1007/bf00530249
Publikováno v:
Theoretical and Experimental Chemistry. 26:485-495
We discuss methods of analyzing arbitrary wave functions, such as those for the total configuration interaction. We introduce the collectivity number as an invariant characteristic of the multiconfigurational character of the state. We determine the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ec0014bafcd8ec534677ff9b24ee5e7
https://doi.org/10.1007/bf00531900
https://doi.org/10.1007/bf00531900
Publikováno v:
Journal of Applied Spectroscopy. 52:508-512
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::331710f27ea7f2936c454bd17d56c395
https://doi.org/10.1007/bf00664535
https://doi.org/10.1007/bf00664535
Publikováno v:
Journal of Structural Chemistry. 30:701-708
A simple method has been developed for the carrying out of complete configuration interaction calculations. The n-electron operator (“wave-function operator”) is compared with the wave-function of a 2n-electron system. An equation was obtained fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0307b990cf4eb0ad7e097aecb4fad6d
https://doi.org/10.1007/bf00763786
https://doi.org/10.1007/bf00763786