Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Tsaune, A."'
Autor:
Glushkov, V. N.1 vnglushkov@yahoo.com, Tsaune, A. Ya.2
Publikováno v:
Optics & Spectroscopy. Oct2006, Vol. 101 Issue 4, p516-522. 7p.
Publikováno v:
Optics and Spectroscopy. 98:823-829
A parameterized effective potential for molecules is developed in which the Coulomb and exchange parts of the Hartree-Fock potential are expressed in terms of the electron-nucleus interaction potential. Within the framework of the single-determinant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::26148abaa9e0284bb1f3f10ae034da21
https://doi.org/10.1134/1.1953973
https://doi.org/10.1134/1.1953973
Publikováno v:
International Journal of Quantum Chemistry. 89:260-267
A general scheme of realization of nonempirical methods for calculation of the ground and excited rovibronic states of flexible molecules is proposed. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a03bc9cc3825de6357807d70cab31c46
https://doi.org/10.1002/qua.10269
https://doi.org/10.1002/qua.10269
Autor:
A.Ya. Tsaune
Publikováno v:
Journal of Mathematical Chemistry. 29:97-125
This paper is concerned with derivation of a complete Hamiltonian and its rovibronic part containing no anomalous (singular) coefficients like Iα/2(Iβ−Iγ)2 by the square components of the orbital angular momentum for an N-particle system. The wo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8140e67f6008307d51f93f321b36e6d5
https://doi.org/10.1023/a:1010927112820
https://doi.org/10.1023/a:1010927112820
Autor:
Mikhail P. Dyachenko, A. Ya. Tsaune
Publikováno v:
Journal of Mathematical Physics. 41:5793-5813
The possibility of arbitrary alternation of splitting and nonsplitting orders is taken into consideration through the idea of a stage of perturbation theory. In every order an eigenvalue equation is to be solved; its effective operator is obtained by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::637305d1a0b78112a5e9b2e7af48a586
https://doi.org/10.1063/1.533438
https://doi.org/10.1063/1.533438
Autor:
A.Ya. Tsaune, V. N. Glushkov
Publikováno v:
Chemical Physics Letters. 262:59-65
For high-spin open-shell systems a consistent approach for determining the correlation energy of ground and excited states (ES) is proposed. An effective method of taking the orthogonality constraints into account is used to construct an optimal sing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bddd3897121c16be96e2cb3cf4071d5
https://doi.org/10.1016/0009-2614(96)01038-x
https://doi.org/10.1016/0009-2614(96)01038-x
Autor:
A. Ya. Tsaune, V. N. Glushkov
Publikováno v:
Journal of Structural Chemistry. 36:368-372
We consider the criteria that should be met by the perturbation theory for excited states to preserve the advantages of the Moller-Plesset version for the ground state. A few zero-approximation Hamiltonians are proposed and discussed. Expressions for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c36f16ac13587871577712adf18fb73
https://doi.org/10.1007/bf02578521
https://doi.org/10.1007/bf02578521
Autor:
A. Ya. Tsaune, V. N. Glushkov
Publikováno v:
Journal of Structural Chemistry. 36:1-5
A new scheme for generating and selecting configurational wave functions (CWF) including the correlation effects is suggested. Standard Moller-Plesset perturbation theory (SMP) is modified in such a way that the newly constructed CWF and the Hartree-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6198319efd309fdf31781cb9f7b13b3
https://doi.org/10.1007/bf02577742
https://doi.org/10.1007/bf02577742
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 312:289-295
A method is suggested to take into account the orthogonality constraints and to calculate the energy of excited states (ESs). It allows us to reduce a constrained minimization to an unconstrained one. Both general theory and single-determinant approx
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4806fbba2a32b93ff0bf76a56f2851e2
https://doi.org/10.1016/s0166-1280(09)80018-3
https://doi.org/10.1016/s0166-1280(09)80018-3
Publikováno v:
Journal of Structural Chemistry. 34:497-500
Ideas are set forth on construction of molecular bases adjusted to both the excited state (ES) involved and the characteristic being determined. Within a single approach this method takes into account the state orthogonality condition and the spin st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f5527cf3e8511de63de7ebc350de77e
https://doi.org/10.1007/bf00753515
https://doi.org/10.1007/bf00753515