Vibronic model for antiferroelectric phase transition in squaric acid, H2C4O4

Габуда, С. П.; Kozlova, S. G.; Dalal, Naresh S.

doi:10.1016/j.ssc.2004.04.006

Cited by 5 publications

(1 citation statement)

References 19 publications

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“…The crystal structure of high-temperature square acid ( In [108] the mobility of hydrogen atoms in H 2 C 4 O 4 crystals (square acid) was studied theoretically and by the use of equation (24) the explanation of the anomalous isotopic effect was obtained for the first time: for H 2 C 4 O 4 the temperature of the transition to the hydrogen-disordered state was ≈370 K, and for D 2 C 4 O 4 it is ≈510 K. It has previously been shown [109] that for this system the model of tunneling of hydrogen atoms does not explain the experimental data. A new model is based on the theory of electron correlation interactions and the representations of the occurrence of a special vibronic interaction between the fast electron motion and a relatively slow motion of hydrogen atoms (Fig.…”

Section: Formulation Of the Theoretical Model Of The Vibronic Interacmentioning

confidence: 99%

Gabuda’s model of averaging local magnetic fields in solid-state NMR. The mobility of atoms and molecules

Kozlova¹,

Sergeev²,

Бузник³

2016

J Struct Chem

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The review presents the main results of the studies of Prof. S. P. Gabuda, which were devoted to the NMR investigation of the mobility of atoms and molecules. The basic principles of his model for averaging local magnetic fields under the conditions of atomic and molecular mobility are outlined. This model provides a relationship between the parameters of these fields with the structural features of the mobility of atoms and molecules and intermolecular interactions. Ionic and molecular crystals, zeolites, molecular sieves, hydrated proteins, and so on are considered. Phase transitions in guest subsystems, effects of dynamic disordering and correlated electron motion on the mobility of atoms and molecules and their location are discussed.

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Section: Formulation Of the Theoretical Model Of The Vibronic Interacmentioning

confidence: 99%