Solving the Schrödinger equation of hydrogen molecule with the free complement–local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ

2018 ◽  
Vol 149 (24) ◽  
pp. 244116 ◽  
Author(s):  
Hiroyuki Nakashima ◽  
Hiroshi Nakatsuji
Keyword(s):  
Schrödinger Equation ◽  
Potential Energy ◽  
Schrodinger Equation ◽  
Hydrogen Molecule ◽  
Potential Energy Curves ◽  
Equation Method ◽  
Triplet States ◽  
Excited Singlet ◽  
Singlet And Triplet States

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.

Potential energy curves and dipole moment of NF molecule with inner electron correlation

2015 ◽  
Vol 93 (12) ◽  
pp. 1544-1550 ◽  
Author(s):  
Mingjie Wan ◽  
Huafeng Luo ◽  
Chengguo Jin ◽  
Duohui Huang ◽  
Fanhou Wang
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Correlation Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Triplet States ◽  
Singlet And Triplet States

The potential energy curves and dipole moments for the low-lying electronic states of the NF molecule are found by using highly accurate multireference configuration interaction plus the Davidson correction with the AV5Z basis set. All 16 electrons are used in the correlation energy calculations, which are used to characterize the spectroscopic properties of a manifold for singlet and triplet states. X3Σ–, a1Δ, b1Σ+, A3Π, 23Σ–, 23Π, 21Δ, 33Σ–, 13Σ+, and 13Δ electronic states correlate with the two lowest dissociation channels N(4Su) + F(2Pu) and N(2Du) + F(2Pu) are investigated. Note that the b1Σ+ state has two depth wells, but only one depth well was observed in the experiment. The spectroscopic parameters (Re, ωe, ωeχe, De, Be, and Te) are derived, which are in excellent agreement with the available experimental data and the other theoretical values. The molecular parameters and dipole moments for the ground and excited states are also obtained.

Bright and dark optical solitons for the generalized variable coefficients nonlinear Schrödinger equation

2020 ◽  
Vol 21 (7-8) ◽  
pp. 675-681
Author(s):  
Rehab M. El-Shiekh ◽  
Mahmoud Gaballah
Keyword(s):  
Schrödinger Equation ◽  
Nonlinear Schrödinger Equation ◽  
Schrodinger Equation ◽  
Integration Method ◽  
Variable Coefficients ◽  
Nonlinear Schrodinger Equation ◽  
Equation Method ◽  
Direct Integration ◽  
Wave Solutions ◽  
Direct Integration Method

AbstractIn this paper, the generalized nonlinear Schrödinger equation with variable coefficients (gvcNLSE) arising in optical fiber is solved by using two different techniques the trail equation method and direct integration method. Many different new types of wave solutions like Jacobi, periodic and soliton wave solutions are obtained. From this study we have concluded that the direct integration method is more easy and straightforward than the trail equation method. As an application in optic fibers the propagation of the frequency modulated optical soliton is discussed and we have deduced that it's propagation shape is affected with the different values of both the amplification increment and the group velocity (GVD).

scholarly journals Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

Matter ◽  
2021 ◽  
Author(s):  
Robert Pollice ◽  
Pascal Friederich ◽  
Cyrille Lavigne ◽  
Gabriel dos Passos Gomes ◽  
Alán Aspuru-Guzik
Keyword(s):  
Organic Molecules ◽  
Triplet States ◽  
Excited Singlet ◽  
Singlet And Triplet States
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