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• W2003408800 abstract "As discussed in the preceding paper, the Hartree-Fock instabilities have now been shown1-3 to occur in a rigid symmetrical lattice, giving rise to lower energy states than the Hartree-Fock symmetrical wave function. It has also been pointed out already4a, 15 that the charge density waves (“singlet instability”) may possibly enhance a core distortion. As a matter of fact, as far as polyenes are concerned, there are experimental indications that core alternation occurs: for linear polyenes, the relevant experimental data consists of x-ray analysis of carotenoid crystals, vibrational frequencies spectra,4a and, perhaps less directly, the vibrational coupling in optical spectra4b; even in cyclic polyenes (18-annulene), core alternation may possibly take place.5 Thus, the first question arises: how can different instabilities coexist in the same ground state? This problem has been partially studied by different authors2a,6, but, as Paldus and Cižek pointed out1,2b, they generally disregarded the possibility that “number density fluctuations” take place between the atoms, inducing or enhancing bond order alternation, and not only on the atoms, inducing alternating electronic charges. Indeed Harris and Falicov6 have considered core alternation together with spin density waves, but, by replacing the long range exchange potential by a constant mean value, they really miss its specific effect on bond alternation. So the question of the nature of the Hartree-Fock ground state of long chain polyenes is still open. The different types of instability are each characterized by the symmetry properties of the wave function with respect to time reversion, and to the one-electron space and spin coordinate transformations.2a As these transformations involve different coordinate spaces, they may be compatible; however the onset of one instability generally lessens the other instabilities: in a variational procedure, mixing with excited states is less favorable as soon as an energy gap already exists. Our purpose is to develop some examples of these consistency conditions." @default.
• W2003408800 created "2016-06-24" @default.
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• W2003408800 date "2007-03-07" @default.
• W2003408800 modified "2023-09-25" @default.
• W2003408800 title "Instabilities in theoretical chemistry. II. Mixing of different instabilities" @default.
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• W2003408800 doi "https://doi.org/10.1002/polc.5070290115" @default.
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