Theoretical potential energy functions and rovibronic spectrum of electronically excited states of HCO+

1993 ◽  
Vol 99 (12) ◽  
pp. 9512-9520 ◽  
Author(s):  
Bernhard Weis ◽  
Koichi Yamashita
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Energy Functions ◽  
Electronically Excited States ◽  
Potential Energy Functions ◽  
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...

Analytical potential energy functions for the ground and some excited states of N2

2014 ◽  
Vol 112 (20) ◽  
pp. 2665-2671 ◽  
Author(s):  
Zhixiang Fan ◽  
Qunchao Fan ◽  
Yanping Nie ◽  
Weiguo Sun ◽  
Yi Zhang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Analytical Potential
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