Araújo Judith P, Ballester Maikel Y, Lugão Isadora G, Silva Rafael P, Martins Mariana P
Núcleo de Matemática, Instituto Federal Sudeste de Minas Gerais, Juiz de Fora, MG, Brazil.
Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, Brazil.
J Mol Model. 2024 Sep 27;30(10):352. doi: 10.1007/s00894-024-06131-8.
Accurate functions to analytically represent the potential energy interactions of CO diatomic system in , , and 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 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.
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.
提出了用于解析表示处于(X^1\Sigma^+)、(A^1\Pi)和(B^1\Sigma^+)电子态的(CO)双原子系统势能相互作用的精确函数。新函数仅依赖于直接从实验数据获得的四个参数，无需任何拟合过程。这些函数是基于阿劳若和巴列斯特提出的修正广义势发展而来的。(B^1\Sigma^+)电子态的函数对先前提出的模型有显著改进。为了量化势能函数的准确性，使用了利平科特检验。还将新势与经典莫尔斯势以及最近提出的改进广义普施尔 - 特勒势进行了比较。此外，计算并比较了所有势的主要光谱常数和振动能级。目前的结果与实验里德堡 - 克莱因 - 里斯（RKR）势非常吻合。
借助LEVEL程序求解核运动的径向薛定谔方程，确定所提出的双原子势的振转能级。
