Open AccessJournal Article
Multimode molecular dynamics beyond the Born-Oppenheimer approximation
TLDR
Theorie des effets de couplage vibronique multimodes is described in this paper, where couplages mettant en jeu des modes and des etats degeneres.Abstract:
Mise au point. Theorie des effets de couplage vibronique multimodes. Probleme a 2 etats. Couplage vibronique mettant en jeu des modes et des etats degeneres. Effets du couplage vibronique multimodes en spectroscopie. Comportement statistique des niveaux d'energie vibroniques. Intersections coniques et evolution temporelle de la fluorescenceread more
Citations
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Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture
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Brownian motors: noisy transport far from equilibrium
TL;DR: In this paper, the main emphasis is put on directed transport in so-called Brownian motors (ratchets), i.e. a dissipative dynamics in the presence of thermal noise and some prototypical perturbation that drives the system out of equilibrium without introducing a priori an obvious bias into one or the other direction of motion.
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Charge Separation in Excited States of Decoupled Systems—TICT Compounds and Implications Regarding the Development of New Laser Dyes and the Primary Process of Vision and Photosynthesis
TL;DR: The dual fluorescence of certain aromatic systems has greatly advanced in recent years, and the accompanying large charge separation has been linked to a twisted (or small overlap) arrangement of the chromophores as mentioned in this paper.
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A comparison of different propagation schemes for the time dependent Schro¨dinger equation
Claude Leforestier,R. H. Bisseling,C. Cerjan,M. D. Feit,R. Friesner,A. Guldberg,A. Hammerich,G. Jolicard,W. Karrlein,H.-D. Meyer,N. Lipkin,O. Roncero,R. Kosloff +12 more
TL;DR: In this paper, a comparison of three widely used time propagation algorithms for the time dependent Schrodinger equation is described, and a new method is introduced which is based upon a low-order Lanczos technique.
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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
TL;DR: In this article, a set of 28 medium-sized organic molecules is assembled that cover the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases.
References
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Journal ArticleDOI
Zur Quantentheorie der Molekeln
Max Born,Werner Heisenberg +1 more
TL;DR: In der Anwendung der Quantentheorie auf die Molekeln kann man folgende Entwicklungsstufen unterscheiden: Das erste Stadium1) ersetzt die zweiatomige Molekel durch das Hantelmodell, das als einfacher „Rotator“ behandelt wird as discussed by the authors.
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An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
TL;DR: In this article, a systematic method for finding the latent roots and principal axes of a matrix, without reducing the order of the matrix, has been proposed, which is characterized by a wide field of applicability and great accuracy, since the accumulation of rounding errors is avoided, through the process of minimized iterations.
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Non-Adiabatic Crossing of Energy Levels
TL;DR: In this paper, the crossing of a polar and homopolar state of a molecule with stationary nuclei has been studied, and the essential features may be illustrated in the crossing.
Journal ArticleDOI
Stability of Polyatomic Molecules in Degenerate Electronic States. I. Orbital Degeneracy
H. A. Jahn,Edward Teller +1 more
TL;DR: In this paper, it was shown that if the total electronic state of orbital and spin motion is degenerate, then a non-linear configuration of the molecule will be unstable unless the degeneracy is the special twofold one (discussed by Kramers 1930) which can occur only when the molecule contains an odd number of electrons.