نتایج جستجو برای: hückel theory

تعداد نتایج: 782529  

In the present study an alternative model allows the extension of the Debye-Hückel Theory (DHT) considering time dependence explicitly. From the Electro-Quasistatic approach (EQS) done in earlier studies time dependent potentials are suitable to describe several phenomena especially conducting media as well as the behaviour of charged particles in arbitrary solutions acting as electrolytes. Thi...

Journal: :The Journal of chemical physics 2012
Miquel Torrent-Sucarrat Josep M Anglada Josep M Luis

The conformational flexibility of the expanded porphyrins allows them to achieve different topologies with distinct aromaticities and nonlinear optical properties (NLOP). For instance, it is possible to switch between Möbius and Hückel topologies applying only small changes in the external conditions or in the structure of the ring. In this work, we evaluate the electronic and vibrational contr...

2013
S. Tusch A. Kundu G. Verley T. Blondel V. Miralles D. Démoulin D. Lacoste J. Baudry

This potential has a short range repulsive part due to the electrostatics and a long-range attractive part due to the dipolar interaction as described in [? ]. It is expressed in units of kBT . We provide below the values of the experimental parameters entering in this potential corresponding to the τ = 2s experiment described in the main text. The electrostatic part of the potential is obtaine...

2013
Ethan W. Brown Jonathan L. DuBois Markus Holzmann David M. Ceperley

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime [rs ≡ (3/4πn)1/3a−1 B < 40 and ≡ T/TF > 0.0625]. In doing so, we construct a Padé approximant which collapses to Debye-Hückel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matc...

Journal: :Journal of physics. Condensed matter : an Institute of Physics journal 2009
Hassan Raza Edwin C Kan

Using an external electric field, one can modulate the band gap of Bernal stacked bilayer graphene by breaking the A-[Formula: see text] symmetry. We analyze strain effects on the bilayer graphene using the extended Hückel theory and find that reduced interlayer distance results in higher band gap modulation, as expected. Furthermore, above about 2.5 Å interlayer distance, the band gap is direc...

Journal: :Journal of the Serbian Chemical Society 2000

2004
B. Jancovici L. Šamaj

Abstract. We study the electrostatic Casimir effect and related phenomena in equilibrium statistical mechanics of classical (non-quantum) charged fluids. The prototype model consists of two identical dielectric slabs in empty space (the pure Casimir effect) or in the presence of an electrolyte between the slabs. In the latter case, it is generally believed that the long-ranged Casimir force due...

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