Analytical potential energy functions for CO+ in its ground and excited electronic states

• Published in: Journal of molecular modeling Vol. 30; no. 10; p. 352
• Main Authors: Araújo, Judith P., Ballester, Maikel Y., Lugão, Isadora G., Silva, Rafael P., Martins, Mariana P.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-10-2024; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Electron states; Energy levels; Molecular Medicine; Morse potential; Original Paper; Parameter modification; Potential energy; Schrodinger equation; Theoretical and Computational Chemistry; Improved Araújo-Ballester potential; Analytical functions; Excited electronic states; Diatomic potential
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-024-06131-8

Context
Accurate functions to analytically represent the potential energy interactions of CO
+
diatomic system in
X
2
Σ
+
,
A
2
Π
, and
B
2
Σ
+
electronic states are proposed. The new functions depend upon only four parameters directly obtained from experimental data, without any fitting procedure. These functions have been developed from the modified generalized potential proposed by Araújo and Ballester. The function for the
X
2
Σ
+
electronic state represents a significant improvement to the previously proposed model. To quantify the accuracy of the potential energy functions, the Lippincont test is used. The novel potential was also compared with the classical Morse potential and with the recently proposed Improved Generalized Pöschl-Teller potential. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials. The present results agree excellently with the experiment Rydberg-Klein-Rees (RKR) potentials.
Methods
The rovibrational energy levels of the proposed diatomic potentials were asserted by solving radial the Schrödinger equation of the nuclear motion with the aid of the LEVEL program.