A method to reduce the size of the vibronic basis employed in the simulation of spectra using the multimode vibronic coupling approximation

2008 ◽  
Vol 128 (4) ◽  
pp. 044119 ◽  
Author(s):  
Michael S. Schuurman ◽  
David R. Yarkony
Keyword(s):  
Vibronic Coupling ◽  
Coupling Approximation ◽  
Simulation Of Spectra

An alternative model of the vibronic coupling in octahedral complexes

1988 ◽  
Vol 53 (6) ◽  
pp. 1134-1140
Author(s):  
Martin Breza ◽  
Peter Pelikán
Keyword(s):  
Linear Regression ◽  
Alternative Model ◽  
Potential Surface ◽  
Analytical Formula ◽  
Coupling Model ◽  
Regression Method ◽  
Vibronic Coupling ◽  
Linear Regression Method ◽  
Active Systems ◽  
Jahn Teller

It is suggested that for some transition metal hexahalo complexes, the Eg-(a1g + eg) vibronic coupling model is better suited than the classical T2g-(a1g + eg) model. For the former, alternative model, the potential constants in the analytical formula are evaluated from the numerical map of the adiabatic potential surface by using the linear regression method. The numerical values for 29 hexahalo complexes of the 1st row transition metals are obtained by the CNDO/2 method. Some interesting trends of parameters of such Jahn-Teller-active systems are disclosed.

The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO3− including second order vibronic coupling

2019 ◽  
Vol 21 (42) ◽  
pp. 23466-23472 ◽  
Author(s):  
Pernille D. Pedersen ◽  
Maria Harris Rasmussen ◽  
Kurt V. Mikkelsen ◽  
Matthew S. Johnson
Keyword(s):  
Oscillator Strength ◽  
Vibronic Coupling ◽  
Second Order ◽  
Uv Absorption ◽  
Nitrate Anion ◽  
Simple Scheme

The environmentally relevant n → π* transition in the nitrate anion is doubly forbidden by symmetry. A simple scheme for including second order vibronic coupling is presented.

scholarly journals Probing intramolecular vibronic coupling through vibronic-state imaging

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fan-Fang Kong ◽  
Xiao-Jun Tian ◽  
Yang Zhang ◽  
Yun-Jie Yu ◽  
Shi-Hao Jing ◽  
...  
Keyword(s):  
Single Molecule ◽  
Molecular Spectroscopy ◽  
Transition Density ◽  
Real Space ◽  
Vibronic Coupling ◽  
Vibronic State ◽  
Dipole Orientation ◽  
Transition Dipole ◽  
Franck Condon ◽  
Strong Dynamic

AbstractVibronic coupling is a central issue in molecular spectroscopy. Here we investigate vibronic coupling within a single pentacene molecule in real space by imaging the spatial distribution of single-molecule electroluminescence via highly localized excitation of tunneling electrons in a controlled plasmonic junction. The observed two-spot orientation for certain vibronic-state imaging is found to be evidently different from the purely electronic 0–0 transition, rotated by 90°, which reflects the change in the transition dipole orientation from along the molecular short axis to the long axis. Such a change reveals the occurrence of strong vibronic coupling associated with a large Herzberg–Teller contribution, going beyond the conventional Franck–Condon picture. The emergence of large vibration-induced transition charges oscillating along the long axis is found to originate from the strong dynamic perturbation of the anti-symmetric vibration on those carbon atoms with large transition density populations during electronic transitions.

scholarly journals On the generation of electronic ring currents under vibronic coupling effects

2020 ◽  
Vol 153 (22) ◽  
pp. 224308
Author(s):  
Krishna Reddy Nandipati ◽  
Oriol Vendrell
Keyword(s):  
Vibronic Coupling ◽  
Coupling Effects ◽  
Ring Currents
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