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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25355
|2 doi
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|a eng
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| 100 |
1 |
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|a Clemente-Juan, Juan M
|e verfasserin
|4 aut
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| 245 |
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|a VIBPACK
|b A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties
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|c 2018
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| 336 |
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Revised 20.11.2019
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a 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. © 2018 Wiley Periodicals, Inc
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|a News
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|a dynamic Jahn-Teller effect
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|a intervalence absorption
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|a mixed valency
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|a molecular magnetism
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| 650 |
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4 |
|a symmetry
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| 650 |
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4 |
|a vibronic coupling
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| 700 |
1 |
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|a Palii, Andrew
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tsukerblat, Boris
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Coronado, Eugenio
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 22 vom: 15. Aug., Seite 1815-1827
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:22
|g day:15
|g month:08
|g pages:1815-1827
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.25355
|3 Volltext
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