scholarly journals Vibronic states in conical intersections: manifestations of centrifugal energy and non-adiabaticity in optical spectra of Jahn-Teller systems

2018 ◽  
Vol 1148 ◽  
pp. 012002
Author(s):  
V. Hizhnyakov ◽  
K. Pae ◽  
V. Boltrushko ◽  
H. Köppel
Keyword(s):  
Optical Spectra ◽  
Conical Intersections ◽  
Jahn Teller ◽  
Vibronic States

Conical intersections: A perspective on the computation of spectroscopic Jahn–Teller parameters and the degenerate ‘intersection space’

2005 ◽  
Vol 7 (10) ◽  
pp. 2100 ◽  
Author(s):  
Martin J. Paterson ◽  
Michael J. Bearpark ◽  
Michael A. Robb ◽  
Lluís Blancafort ◽  
Graham A. Worth
Keyword(s):  
Conical Intersections ◽  
Jahn Teller

Theoretical Investigation of the Jahn-Teller Vibronic 1E ⊗ ɛ State in the Neutral Vacancy of Silicon

1985 ◽  
Vol 63 ◽  
Author(s):  
J. C. Malvido ◽  
P. V. Madhavan ◽  
J. L. Whitten
Keyword(s):  
Normal Mode ◽  
Electronic States ◽  
Force Constants ◽  
Matrix Elements ◽  
Vibronic State ◽  
Irreducible Tensor ◽  
Mode Expansion ◽  
Tensor Methods ◽  
Jahn Teller ◽  
Vibronic States

ABSTRACTA method for constructing Jahn-Teller coupled vibronic states is developed by projecting distorted electronic eigenstates onto undistorted states and, with the aid of irreducible tensor methods, the force constants can be identified with reduced matrix elements of the normal mode expansion of the vibrational Hamiltonian. A scheme is then realized for estimating the force constants as well as the total vibronic energy from the calculated energie of the distorted electronic states. An application of the method to the 1 E ⊗E vibronic state of the neutral silicon vacancy is presented as an illustration

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