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Spectroscopic constants and molecular properties of rare‐gas diatomic molecule in Lennard‐Jones potential: Ab initio and density functional study by N. C. Bera; I. Bhattacharyya; A. K. Das is a Physics and Astronomy article available to read on EtoBox.
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## Abstract Ab initio and density functional theory (DFT) are applied to study the spectroscopic constants, molecular properties, and nature of force between two rare gas atoms of the weakly bound diatomic molecules He~2~, Ne~2~, Ar~2~, HeNe, and HeAr in the Lennard‐Jones potential. A simple method is developed to calculate the spectroscopic constants of these molecules. The calculated spectroscopic constants and molecular properties agree very well with the experimental and theoretical results wherever available. Most of the spectroscopic constants and molecular properties are reported for the first time. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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- Author
- N. C. Bera; I. Bhattacharyya; A. K. Das
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)
- Published
- 2006
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)