Molecular Response Properties Calculated and Analyzed Using Static and Time-Dependent DFT

2007 ◽  
Author(s):  
Jochen Autschbach ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Time Dependent ◽  
Molecular Response ◽  
Response Properties

Dynamic Fields and Response Properties

2020 ◽  
pp. 473-554
Author(s):  
Jochen Autschbach
Keyword(s):  
Absorption Coefficient ◽  
Linear Response ◽  
Optical Rotation ◽  
Polarized Light ◽  
Linear Response Theory ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Orbital Theory ◽  
Response Properties ◽  
Set Up

It is shown how electronic transitions can be induced by the interaction with an electromagnetic wave of a suitable frequency. The rate of a transition between two electronic states induced by a time-dependent field is derived. The transition rate expression is used to calculate the absorption coefficient due to electronic transitions. The differential absorption coefficient for left and right circular polarized light is specific to chiral molecules and has different signs for a pair of enantiomers. The discussion then shifts to general functions describing the response of an atom or molecule to an external. The ideas developed thus far are then applied to the dynamic polarizability, molecular linear response functions in general, and the optical rotation. Linear response theory is set up within time-dependent molecular orbital theory. The Chapter concludes with a discussion of non-linear response properties and two-photon absorption.

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