scholarly journals Fourth order gradient symplectic integrator methods for solving the time-dependent Schrödinger equation

2001 ◽  
Vol 114 (17) ◽  
pp. 7338-7341 ◽  
Author(s):  
Siu A. Chin ◽  
C. R. Chen
Keyword(s):  
Schrödinger Equation ◽  
Fourth Order ◽  
Schrodinger Equation ◽  
Time Dependent ◽  
Symplectic Integrator

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.

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