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1.
Jerzy Cioslowski 《International journal of quantum chemistry》1994,49(4):463-475
The electronic structure of the benzene–tetracyanoethylene electron donor–acceptor complex is investigated at the HF /6-311G ** level of theory. The computed electronic wave function is analyzed with rigorous interpretive tools that involve both molecular orbital and density functional approaches. The in situ electronegativity difference is calculated at 3.32 eV, resulting in a charge transfer of 0.016. This extent of charge transfer is found to account for only ca. 17% of the interaction energy of ca. 33% of the dipole moment. The remaining part of the dipole moment originates from buckling of the tetracyanoethylene moiety. The dependence of the electronegativity difference on the magnitude of charge transfer is found to be highly nonlinear. © 1994 John Wiley & Sons, Inc. 相似文献
2.
A localH-theorem is derived for a recently proposed extension of Enskog kinetic theory to a dense model fluid composed of particles with interactions extending beyond a hard core.On leave from: Katedra Fizyki, Uniwersytetu Szczecinskiego, 70-451 Szczecin, Poland. 相似文献
3.
Jerzy Paczkowski D. C. Neckers 《Journal of polymer science. Part A, Polymer chemistry》1993,31(3):841-846
Several new fluorescence probes useful for following photopolymerization have been characterized. Among these are probes which can be used in rapidly gelling monomer mixtures and for photochemical polymerization initiated by very high laser powers. Systems which can be used with polyolacrylates and either with visible initiators or with UV initiators are reported. © 1993 John Wiley & Sons, Inc. 相似文献
4.
We introduce the time-consistency concept that is inspired by the so-called “principle of optimality” of dynamic programming
and demonstrate – via an example – that the conditional value-at-risk (CVaR) need not be time-consistent in a multi-stage
case. Then, we give the formulation of the target-percentile risk measure which is time-consistent and hence more suitable
in the multi-stage investment context. Finally, we also generalize the value-at-risk and CVaR to multi-stage risk measures
based on the theory and structure of the target-percentile risk measure. 相似文献
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8.
Jerzy Cioslowski 《Theoretical chemistry accounts》1992,81(4-5):319-327
Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example. 相似文献
9.
Jerzy Król 《Foundations of Physics》2006,36(7):1070-1098
We analyse the proposition that the spacetime structure is modified at short distances or at high energies due to weakening of classical logic. The logic assigned to the regions of spacetime is intuitionistic logic of some topoi. Several cases of special topoi are considered. The quantum mechanical effects can be generated by such semi-classical spacetimes. The issues of: background independence and general relativity covariance, field theoretic renormalization of divergent expressions, the existence and definition of path integral measures, are briefly discussed in the proposal. The connection with some problems in foundations of mathematics and differential topology are also discussed. 相似文献
10.
Examples of quasi-exactly solvable hamiltonians in the Bargmann—Fock representation are given. The existence of an invariant subspace is studied as a result of hidden symmetry of the spectral problem. 相似文献