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Quantum delocalization of nuclei and electrons: cyclobutadiene

✍ Scribed by Johannes Schütt; Michael C. Böhm; Rafael Ramírez

Book ID
103032741
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
562 KB
Volume
248
Category
Article
ISSN
0009-2614

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✦ Synopsis

A Feynman path integral method for evaluating the quantum delocalization of atomic nuclei is combined with a scheme for calculating electronic delocalization parameters in the correlated electronic ground state. As model system we have selected the cyclobutadiene molecule whose ~'-electronic structure is discussed in the Pariser-Parr-Pople and Hubbard approaches. The dynamics of the electrons are described by the charge fluctuations as well as by the probabilities P (n) of finding n = 0, 1, :2 ~r-electrons at the respective atomic site. For both Hamiltonians we have compared the ~r-electron delocalization properties in the fermionic state I~fe) with those realized in the so-called hard core bosonic state 19%b). The negative sign in ]~fe) leads to a suppression of the charge fluctuations in comparison to their [~hcb) value. The dynamics of the electrons are attenuated by the quantum delocalization of the atomic nuclei. Details of this overall effect depend both on the nature of the ~r-Hamiltonian and on the nature of the electronic wavefunction.

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