Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry

2019 ◽  
Vol 21 (12) ◽  
pp. 6327-6340 ◽  
Author(s):  
Yusaku I. Kurokawa ◽  
Hiroyuki Nakashima ◽  
Hiroshi Nakatsuji
Keyword(s):  
Schrödinger Equation ◽  
Potential Energy ◽  
Excited States ◽  
Schrodinger Equation ◽  
Potential Energy Curves ◽  
Variational Theory ◽  
Hydrogen Molecules ◽  
Vibrational Levels ◽  
Electronic Ground ◽  
Potential Curves

The Schrödinger equation of hydrogen molecules was solved essentially exactly and systematically for calculating the potential energy curves of the electronic ground and excited states of the 1Σg, 1Σu, 3Σg, and 3Σu symmetries.

Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry

2020 ◽  
Vol 22 (24) ◽  
pp. 13489-13497
Author(s):  
Yusaku I. Kurokawa ◽  
Hiroyuki Nakashima ◽  
Hiroshi Nakatsuji
Keyword(s):  
Schrödinger Equation ◽  
Variational Method ◽  
Excited States ◽  
Schrodinger Equation ◽  
Hydrogen Molecule ◽  
Chem Phys ◽  
Variational Theory ◽  
Vibrational Levels ◽  
Phys Chem Chem Phys ◽  
Potential Curves

Following a previous study of the Σ states (Phys. Chem. Chem. Phys., 2019, 21, 6327), we solved the Schrödinger equation (SE) of the hydrogen molecule in the ground and excited Π states using the free complement (FC) variational method.

Sign in / Sign up

Export Citation Format

Share Document