Compact Bases for Vibronic Coupling in Spectral Simulations: The Photoelectron Spectrum of Cyclopentoxide in the Full 39 Internal Modes

2020 ◽  
Vol 11 (17) ◽  
pp. 7245-7252
Author(s):  
Yifan Shen ◽  
David R. Yarkony
Keyword(s):  
Photoelectron Spectrum ◽  
Vibronic Coupling ◽  
Spectral Simulations

Vibronic coupling effects in the photoelectron spectrum of ethylene

1978 ◽  
Vol 69 (9) ◽  
pp. 4252-4263 ◽  
Author(s):  
Horst Köppel ◽  
W. Domcke ◽  
L. S. Cederbaum ◽  
W. von Niessen
Keyword(s):  
Photoelectron Spectrum ◽  
Vibronic Coupling ◽  
Coupling Effects

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.

Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics

2021 ◽  
Vol 23 (11) ◽  
pp. 6950-6958
Author(s):  
Kohei Saito ◽  
Yutaro Sugiura ◽  
Takaaki Miyazaki ◽  
Yukinobu Takahashi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Quantum Dynamics ◽  
Photoelectron Spectrum ◽  
Reaction Dynamics ◽  
Photoelectron Spectra ◽  
Quantum Calculations ◽  
Anion Complex

Quantum dynamics calculations were performed to analyze the experimentally measured photoelectron spectrum of the OH−·NH3 anion complex.

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