Automatic calculation of the energy levels of one‐electron diatomic molecules

1978 ◽  
Vol 69 (4) ◽  
pp. 1676-1679 ◽  
Author(s):  
Paul B. Bailey
Keyword(s):  
Diatomic Molecules ◽  
Energy Levels ◽  
Automatic Calculation

scholarly journals Computation of Opacities for Diatomic Molecules

1994 ◽  
Vol 146 ◽  
pp. 282-295 ◽  
Author(s):  
Robert L. Kurucz
Keyword(s):  
Distribution Function ◽  
Least Squares ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Published Data ◽  
Molecular Line ◽  
Model Calculations ◽  
Line List ◽  
Thomas Fermi ◽  
Atomic Lines

In this section I briefly describe my efforts to improve the atomic and molecular line data. This work is described in more detail in Kurucz (1992a). In subsequent sections I briefly describe three methods for computing opacity and the models and spectra that result from using them.My model calculations in the 1970s used the distribution-function line opacity computed by Kurucz (1979a,b) from the line data of Kurucz & Peytremann (1975). We had computedgfvalues for 1.7 million atomic lines for sequences up through nickel using scaled-Thomas-Fermi-Dirac wavefunctions and eigenvectors determined from least squares Slater parameter fits to the observed energy levels. We also collected all published data ong fvalues and included them in the line list whenever they appeared to be more reliable than the computed data (that work is ongoing, but I am running behind).

THE ROTATIONAL ENERGY LEVELS OF DIATOMIC MOLECULES IN 4Σ ELECTRONIC STATES

1962 ◽  
Vol 40 (5) ◽  
pp. 598-606 ◽  
Author(s):  
Jon T. Hougen
Keyword(s):  
Experimental Data ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Electronic States ◽  
Rotational Energy

Expressions are derived for the rotational energy levels of diatomic molecules in 4Σ states. These expressions contain two rho-type doubling parameters (γ's), and thus differ from earlier expressions which contain only one such parameter. The new expressions are in better agreement with the experimental data, though some discrepancy still exists.

On the vibration–rotational energy levels of the hydrogen molecular ion HD+

1985 ◽  
Vol 63 (9) ◽  
pp. 1201-1204 ◽  
Author(s):  
L. Wolniewicz ◽  
J. D. Poll
Keyword(s):  
Diatomic Molecules ◽  
Energy Levels ◽  
Rotational Energy ◽  
New Method ◽  
Dissociation Limit ◽  
Radiative Effects ◽  
Vibrational States ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
Quantum Numbers

A new method for calculating vibration–rotational energies of diatomic molecules is discussed and applied to the case of HD+. This method is designed to obtain accurate results for all vibrational states including those close to the dissociation limit. Nonadiabatic, relativistic, and radiative effects are taken into account for all the bound vibrational states with rotational quantum numbers J ≤ 5; the estimated accuracy is of the order of 0.001 cm−1.

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