VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties
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2018-09-19 09:29
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CLEMENTE-JUAN, Juan; PALII, Andrew; TSUKERBLAT, Boris; CORONADO, Eugenio. VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties. In: Journal of Computational Chemistry. 2018, nr. 22(39), pp. 1815-1827. ISSN 0192-8651.
10.1002/jcc.25355
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Journal of Computational Chemistry
Numărul 22(39) / 2018 / ISSN 0192-8651

VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties


DOI: 10.1002/jcc.25355
Pag. 1815-1827

Clemente-Juan Juan1, Palii Andrew23, Tsukerblat Boris4, Coronado Eugenio1
 
1 Universitat de València,
2 Institute of Problems of Chemical Physics, Russian Academy of Sciences,
3 Institute of Applied Physics, Academy of Sciences of Moldova,
4 Universitatea Ben-Gurion din Negev
 
Disponibil în IBN: 4 septembrie 2018


Rezumat

We present a FORTRAN code based on a new powerful and efficient computational approach to solve multidimensional dynamic Jahn–Teller and pseudo Jahn–Teller problems. This symmetry-assisted approach constituting a theoretical core of the program is based on the full exploration of the point symmetry of the electronic and vibrational states. We also report some selected examples of increasing complexity aimed to display the theoretical background as well as the advantages and capabilities of the program to evaluate of the energy pattern, magnetic and optical properties of large multimode vibronic systems.

Cuvinte-cheie
dynamic, Jahn–Teller effect, mixed valency, molecular magnetism, symmetry, vibronic coupling,

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