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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of statistical physics 54 (1989), S. 765-795 
    ISSN: 1572-9613
    Schlagwort(e): Time correlation functions ; Liouville operators ; cluster expansion ; exchange effects
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Considering a system ofN identical interacting particles, which obey Fermi-Dirac or Bose-Einstein statistics, we derive new formulas for correlation functions of the type $$C(t) = \langle \Sigma _{i = 1}^N A_i (t) \Sigma _{j = 1}^N B_j \rangle $$ (whereB j is diagonal in the free-particle states) in the thermodynamic limit. Thereby we apply and extend a superoperator formalism, recently developed for the derivation of long-time tails in semiclassical systems. As an illustrative application, the Boltzmann equation value of the time-integrated correlation functionC(t) is derived in a straightforward manner. Due to exchange effects, the obtained t-matrix and the resulting scattering cross section, which occurs in the Boltzmann collision operator, are now functionals of the Fermi-Dirac or Bose-Einstein distribution.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Journal of statistical physics 56 (1989), S. 175-201 
    ISSN: 1572-9613
    Schlagwort(e): Kinetic equations ; exchange effects ; renormalized cluster series ; quantum-statistical Boltzmann and Choh-Uhlenbeck equations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Considering a homogeneous normal quantum fluid consisting of identical interacting fermions or bosons, we derive an exact quantum-statistical generalized kinetic equation with a collision operator given as explicit cluster series where exchange effects are included through renormalized Liouville operators. This new result is obtained by applying a recently developed superoperator formalism (Liouville operators, cluster expansions, symmetrized projectors,P q rule, etc.) to nonequilibrium systems described by a density operatorρ(t) which obeys the von Neumann equation. By means of this formalism a factorization theorem is proven (being essential for obtaining closed equations), and partial resummations (leading to renormalized quantities) are performed. As an illustrative application, the quantum-statistical versions (including exchange effects due to Fermi-Dirac or Bose-Einstein statistics) of the homogeneous Boltzmann (binary collisions) and Choh-Uhlenbeck (triple collisions) equations are derived.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 2000 (2000), S. 369-374 
    ISSN: 1434-1948
    Schlagwort(e): Phosphanylcarbenes ; Substituent effects ; Quantum chemical calculations ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A phosphanyl group exerts much less π-conjugation properties than an amino group. On this basis, corresponding carbene structures exhibit much smaller singlet-triplet energy separations. Of the various structures investigated quantum-chemically the largest singlet-triplet energy separations are predicted for cyclic diphosphanylcarbenes, in which the two functional groups are incorporated into a ring system and the phosphorus atoms are substituted by phosphoraniminato groups. Then the singlet-triplet energy separations become essentially larger than for the Bertrand-type (push-pull) carbenes.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1998 (1998), S. 951-955 
    ISSN: 1434-1948
    Schlagwort(e): Ab initio calculations ; Phosphorus ; Strained molecules ; Substituent effects ; Pericyclic reactions ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: According to quantum chemical calculations at an ab initio level parent 1,2-diphosphete is slightly more stable than its corresponding 1,4-diphosphabutadiene structural isomer. The quantum chemical calculations indicate that substituents at phosphorus and to a much less extent at carbon exert strong influences on the equilibrium geometries of 1,2-diphosphete structures: π donors at phosphorus strongly elongate the P-P bond while electronegative substituents at phosphorus increase the interflap angle of the four-membered ring systems, bringing an envelope conformation to the fore. The lengthening of the P-P bond gives rise to a Möbius-type delocalization within the ring moiety.
    Materialart: Digitale Medien
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