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Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules
Ist Teil von
Molecular physics, 2022-02, Vol.120 (3)
Ort / Verlag
Taylor & Francis
Erscheinungsjahr
2022
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
In this paper, Scarf II potential is used to construct the improved Scarf II potential energy function (ISPEF) for applications to diatomic molecules. Conditions to be satisfied by a diatomic molecule potential are applied in the derivation of potential parameters of the ISPEF. Equation of bound state ro-vibrational energies is obtained for the ISPEF via a Pekeris-type approximation to the centrifugal term of the Schrödinger equation. The ISPEF and expression for eigen energies are used to model spectroscopic data of five diatomic molecules:
, Na
2
(c
1
Π
u
), ScI (B
1
Π), NaK (c
3
Σ
+
) and CO (X
1
Σ
+
). Average absolute deviation from dissociation energy (AAD) and mean absolute percentage deviation from Rydberg-Klein-Rees data (MAPD) are used to analyse data. On the basis of AAD as goodness-of-fit index, the ISPEF represents a near-perfect model for the diatomic molecules analysed and also a better model than the existing literature data of improved Tietz potential for the Na
2
(c
1
Π
u
) molecule. On the other hand, with the MAPD as goodness-of-fit index, the available literature results show that eigen energies of ISPEF are equivalent to ro-vibrational energies of Morse and improved generalised Pöschl-Teller potentials in fitting spectroscopic data of CO (X
1
Σ
+
) molecule.