scholarly journals The contribution of electronically excited states to the radiation chemistry of organic systems (Final report, December 1, 1998 to November 30, 2001)

2001 ◽  
Author(s):  
Samford Lipsky
Keyword(s):  
Excited States ◽  
Radiation Chemistry ◽  
Final Report ◽  
Electronically Excited States ◽  
Organic Systems ◽  
Electronically Excited

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

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