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**Harvard**

Klimkans, A. (2001) *Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity*. Göteborg : Chalmers University of Technology (Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie, nr: 1754).

** BibTeX **

@book{

Klimkans2001,

author={Klimkans, Agris},

title={Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity},

isbn={91-7291-071-2},

abstract={Processes of electron transfer, charge and spin localization, and electron pair transfer have been studied on the basis of the Marcus model and with the help of accurate quantum chemical calculations. <p />A vibrational model, based on the corrections to the Born-Oppenheimer
approximation, which applies in the case of a vanishing barrier in the Marcus model, has been proposed. <p />Molecular polaron formation energy in anthracene crystals is estimated, using ab initio methods. The results are in agreement with the measured energy structure of polaron states. <p />A quantum-mechanical model for the description of charge localization in crystals is proposed. 'Sharp' metal-insulator transition at a certain ratio between the site reorganization energy l and intersite
coupling .lambda. follows from the model, as demonstrated for anthracene. <p />First-principle calculations of electric currents in the ground state of CuO<sub>2</sub> planes are performed on the basis of a model for superconductivity in high-<I>T</I><sub>c</sub> cuprates.
A computer graphics program has been written for visualization of the results. <p />Potential energy surfaces, corresponding to a 'breathing' vibrational
mode of the CuO<sub>2</sub> plane in undoped La<sub>2</sub>CuO<sub>4</sub> have been calculated. <p />A computer program for the calculation of the Madelung potential in molecular or inorganic crystals of any space group has been written. User-friendly interface and completely automatic treatment of symmetry contributes to making it a useful tool among modern quantum chemical software. },

publisher={Institutionen för fysikalisk kemi, Chalmers tekniska högskola,},

place={Göteborg},

year={2001},

series={Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie, no: 1754},

keywords={ab initio, quantum chemical calculations, electronic},

}

** RefWorks **

RT Dissertation/Thesis

SR Print

ID 459

A1 Klimkans, Agris

T1 Quantum Mechanical Studies of Electron Transport Processes Including Superconductivity

YR 2001

SN 91-7291-071-2

AB Processes of electron transfer, charge and spin localization, and electron pair transfer have been studied on the basis of the Marcus model and with the help of accurate quantum chemical calculations. <p />A vibrational model, based on the corrections to the Born-Oppenheimer
approximation, which applies in the case of a vanishing barrier in the Marcus model, has been proposed. <p />Molecular polaron formation energy in anthracene crystals is estimated, using ab initio methods. The results are in agreement with the measured energy structure of polaron states. <p />A quantum-mechanical model for the description of charge localization in crystals is proposed. 'Sharp' metal-insulator transition at a certain ratio between the site reorganization energy l and intersite
coupling .lambda. follows from the model, as demonstrated for anthracene. <p />First-principle calculations of electric currents in the ground state of CuO<sub>2</sub> planes are performed on the basis of a model for superconductivity in high-<I>T</I><sub>c</sub> cuprates.
A computer graphics program has been written for visualization of the results. <p />Potential energy surfaces, corresponding to a 'breathing' vibrational
mode of the CuO<sub>2</sub> plane in undoped La<sub>2</sub>CuO<sub>4</sub> have been calculated. <p />A computer program for the calculation of the Madelung potential in molecular or inorganic crystals of any space group has been written. User-friendly interface and completely automatic treatment of symmetry contributes to making it a useful tool among modern quantum chemical software.

PB Institutionen för fysikalisk kemi, Chalmers tekniska högskola,

T3 Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie, no: 1754

LA eng

OL 30