Zobrazeno 1 - 10
of 79
pro vyhledávání: '"G. T. Klimko"'
Autor:
G. T. Klimko, M. M. Mestechkin
Publikováno v:
Theoretical and Experimental Chemistry. 29:332-341
Good agreement of ΔESCF results for the ionization potentials with the corresponding one-electron levels in C60, C70, and C80 fullerenes, as well as with generalizations of the Koopmans theorem to cases considering various one-electron transitions i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::63ea782ab15d50ae6375cd488fe05933
https://doi.org/10.1007/bf00530615
https://doi.org/10.1007/bf00530615
Publikováno v:
Journal of Structural Chemistry. 33:161-166
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c595ee92ba57ab838d900de5e03d476
https://doi.org/10.1007/bf00781354
https://doi.org/10.1007/bf00781354
Autor:
G. T. Klimko, V. A. Kuz'mitskii
Publikováno v:
Journal of Structural Chemistry. 32:651-660
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8eae74cdeafd10cd6fc514ca5c2ba850
https://doi.org/10.1007/bf00752991
https://doi.org/10.1007/bf00752991
Publikováno v:
Theoretical and Experimental Chemistry. 27:341-356
Starting from Yang's offdiagonal long-range order concept and the macroscopic occupation condition for the second order density matrix as the basis for condensation phenomena we develop the notion that the extremal wave function (EWF), which is relat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d12db9c460bf914df4c8835b9f553f9
https://doi.org/10.1007/bf01372506
https://doi.org/10.1007/bf01372506
Autor:
M. M. Mestechkin, G. T. Klimko
Publikováno v:
International Journal of Quantum Chemistry. 37:753-771
Explicit equations for the constants a and b of the energy as the average expectation value for the minimal domain of states giving the Roothaan energy functional are derived in terms of the total spin value and the “seniority” quantum number. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7094e28bed35483dcd40c24983088d9
https://doi.org/10.1002/qua.560370605
https://doi.org/10.1002/qua.560370605
Publikováno v:
Journal of Structural Chemistry. 30:878-882
The Fock equations for orbitals of systems with an open shell featuring a single matrix variable (density) are applicable for the excited states of the ion. The calculated potentials for the ionization to cation states of different symmetry obtained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f0c5bd1fd66e5512114bf734b9929b2
https://doi.org/10.1007/bf00752782
https://doi.org/10.1007/bf00752782
Publikováno v:
International Journal of Quantum Chemistry. 37:35-50
Different methods of averaging of energy over the states of electronic configurations γN (nγ = 1, 2, 3 and N = 1, 2, …, 2nγ − 1) leading to Roothaan' energy expression are considered. The consequent values of vector coupling coefficients (VCC)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6be376682aa5d0686f04b6c260764dd9
https://doi.org/10.1002/qua.560370104
https://doi.org/10.1002/qua.560370104
Publikováno v:
Theoretical and Experimental Chemistry. 29:143-145
Various properties were calculated for the fullerene C 60 molecule, the hypothetical bulky hydrocarbons C 30 H 12 and C 30 H 10 in the shape of Fuller's domes, and tribenzo[c, i, o]triphenylene C 30 H 18 , considered as a possible precursor of the fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::55c2a464a2227c171652826a8f21f356
https://doi.org/10.1007/bf00531169
https://doi.org/10.1007/bf00531169
Publikováno v:
Theoretical and Experimental Chemistry. 26:310-312
Taking into account electron correlation in the π-electron approximation, we have calculated the splitting of the quasidegenerate states in the dianions of porphyrin and TAAB metal complexes. The position of the phosphorescent terms for the metallop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89c8fcfc70ec3ed8b02a6a9cef9e1bb5
https://doi.org/10.1007/bf00641339
https://doi.org/10.1007/bf00641339
Autor:
G. T. Klimko, M. M. Mestechkin
Publikováno v:
International Journal of Quantum Chemistry. 13:579-596
The two-particle spatial density matrix components introduced by McWeeny are expressed in terms of the Fock coordinate wave function, which is constructed from an arbitrary function of N spatial coordinates. The integral relations for these component
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d88018cea2e1d686e662d6d49c6a8243
https://doi.org/10.1002/qua.560130503
https://doi.org/10.1002/qua.560130503