Correlation diagrams between the free-rotor and the hindered rotor states of a diatomic molecule: energy levels and transition moments obtained by numerical integration of the schrödinger equation

2004 ◽  
Vol 102 (16-17) ◽  
pp. 1803-1825 ◽  
Author(s):  
Stephen C. Ross * ◽  
Koichi M. T. Yamada
Keyword(s):  
Schrödinger Equation ◽  
Numerical Integration ◽  
Diatomic Molecule ◽  
Schrodinger Equation ◽  
Energy Levels ◽  
Transition Moments

Approximate analytical solution of continuous states for the l-wave Schrödinger equation with a diatomic molecule potential

Open Physics ◽  
2010 ◽  
Vol 8 (4) ◽  
Author(s):  
Gao-Feng Wei ◽  
Wen-Chao Qiang ◽  
Wen-Li Chen
Keyword(s):  
Schrödinger Equation ◽  
Diatomic Molecule ◽  
Schrodinger Equation ◽  
Scattering Amplitude ◽  
Energy Levels ◽  
Bound State ◽  
Radial Wave ◽  
Continuous States ◽  
Analytical Properties ◽  
Function Potential

AbstractThe continuous states of the l-wave Schrödinger equation for the diatomic molecule represented by the hyperbolical function potential are carried out by a proper approximation scheme to the centrifugal term. The normalized analytical radial wave functions of the l-wave Schrödinger equation for the hyperbolical function potential are presented and the corresponding calculation formula of phase shifts is derived. Also, we interestingly obtain the corresponding bound state energy levels by analyzing analytical properties of scattering amplitude.

A new determination of the parameters of the optimized Heine–Abarenkov potential for 27 elements

1976 ◽  
Vol 54 (23) ◽  
pp. 2348-2354 ◽  
Author(s):  
E. R. Cowley
Keyword(s):  
Schrödinger Equation ◽  
Numerical Integration ◽  
Coulomb Potential ◽  
Schrodinger Equation ◽  
Energy Levels ◽  
Inhomogeneity Correction ◽  
Radial Schrödinger Equation

We have calculated the energy levels of the truncated Coulomb potential using numerical integration of the radial Schrödinger equation, rather than interpolation in tables. The results are used to give the parameters of the optimized Heine–Abarenkov potential for 27 elements. Various methods of weighting other contributions to the potential in the solid are used, and the inhomogeneity correction introduced by Ballentine and Gupta is discussed.

A TWELFTH-ORDER FOUR-STEP FORMULA FOR THE NUMERICAL INTEGRATION OF THE ONE-DIMENSIONAL SCHRÖDINGER EQUATION

2003 ◽  
Vol 14 (08) ◽  
pp. 1087-1105 ◽  
Author(s):  
ZHONGCHENG WANG ◽  
YONGMING DAI
Keyword(s):  
Schrödinger Equation ◽  
Numerical Integration ◽  
Schrodinger Equation ◽  
Numerical Test ◽  
New Method ◽  
Step Method ◽  
One Dimensional ◽  
The Stability ◽  
The One ◽  
Order Four

A new twelfth-order four-step formula containing fourth derivatives for the numerical integration of the one-dimensional Schrödinger equation has been developed. It was found that by adding multi-derivative terms, the stability of a linear multi-step method can be improved and the interval of periodicity of this new method is larger than that of the Numerov's method. The numerical test shows that the new method is superior to the previous lower orders in both accuracy and efficiency and it is specially applied to the problem when an increasing accuracy is requested.

I.—The Molecular Spectra of the Hydrogen Isotopes. I.—Application of the Rotating Vibrator Model to the States of D2

1940 ◽  
Vol 59 ◽  
pp. 1-14
Author(s):  
Ian Sandeman
Keyword(s):  
Power Series ◽  
Schrödinger Equation ◽  
Spectral Data ◽  
Diatomic Molecule ◽  
Arbitrary Function ◽  
Schrodinger Equation ◽  
Molecular Spectra ◽  
Essential Step ◽  
Quantum Numbers ◽  
Nuclear Separation

The theory of the rotating vibrator has been developed by the late J. L. Dunham (1932). The essential step in Dunham's treatment of this question is his replacement of the potential expression occurring in the Schrödinger equation for the diatomic molecule by an arbitrary function in terms of the nuclear separation. When this replacement is made, the Schrödinger equation can be solved by methods developed by Wentzel (1926), Brillouin (1926), and Kramers (1926), and the energy of the rotating vibrator can be expressed as a power series in the quantum numbers in a form convenient for application to spectral data.

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