Nuclear dynamics of decaying states: A time‐dependent formulation

1993 ◽  
Vol 98 (12) ◽  
pp. 9691-9706 ◽  
Author(s):  
L. S. Cederbaum ◽  
F. Tarantelli
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
Decaying States

Introduction

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Schrödinger Equation ◽  
Schrodinger Equation ◽  
Degrees Of Freedom ◽  
State Level ◽  
Boltzmann Distribution ◽  
Theoretical Description ◽  
Time Dependent ◽  
Nuclear Dynamics ◽  
Molecular Reaction ◽  
Oppenheimer Approximation

This introductory chapter considers first the relation between molecular reaction dynamics and the major branches of physical chemistry. The concept of elementary chemical reactions at the quantized state-to-state level is discussed. The theoretical description of these reactions based on the time-dependent Schrödinger equation and the Born–Oppenheimer approximation is introduced and the resulting time-dependent Schrödinger equation describing the nuclear dynamics is discussed. The chapter concludes with a brief discussion of matter at thermal equilibrium, focusing at the Boltzmann distribution. Thus, the Boltzmann distribution for vibrational, rotational, and translational degrees of freedom is discussed and illustrated.

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

2011 ◽  
Vol 134 (2) ◽  
pp. 024102 ◽  
Author(s):  
Sean A. Fischer ◽  
Bradley F. Habenicht ◽  
Angeline B. Madrid ◽  
Walter R. Duncan ◽  
Oleg V. Prezhdo
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
Surface Hopping

Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF

1996 ◽  
Vol 105 (20) ◽  
pp. 9175-9181 ◽  
Author(s):  
E. Pahl ◽  
H.‐D. Meyer ◽  
L. S. Cederbaum ◽  
D. Minelli ◽  
F. Tarantelli
Keyword(s):  
Auger Spectrum ◽  
Nuclear Dynamics ◽  
Decaying States ◽  
Nonadiabatic Effects

H++H, He, and H2 scattering using a new time‐dependent method for electron nuclear dynamics

1993 ◽  
Vol 99 (6) ◽  
pp. 4554-4565 ◽  
Author(s):  
Ricardo Longo ◽  
Erik Deumens ◽  
Yngve Öhrn
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
New Time
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