|Conţinutul numărului revistei|
|Ultima descărcare din IBN:|
| SM ISO690:2012|
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.
|Journal of Computational Chemistry|
|Numărul 22(39) / 2018 / ISSN 0192-8651|
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.
dynamic, Jahn–Teller effect, mixed valency, molecular magnetism, symmetry, vibronic coupling,