A theoretical study of the accurate analytic potential energy curve and spectroscopic properties for AlF (X1Σ+)

✍ Scribed by Jun Zhao; Hui Zeng; Zhenghe Zhu

• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 222 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.10.013

✦ Synopsis

In this paper, the energy, equilibrium geometry and harmonic frequency of the ground electronic state X 1 R + of AlF have been calculated utilizing two quantum chemical methods (CCSD(T) and QCISD(T)) with four different basis sets and 6-311G(3df)). Comparing various computational results mentioned above with the experimental values, it can be concluded that reliable equilibrium geometry calculations can be obtained at CCSD(T)/cc-pVQZ computational level of AlF (X 1 R + ) molecule. The whole potential curves for the ground electronic state are further scanned using the CCSD(T)/cc-pVQZ method. The potential energy functions and relevant spectroscopic constants of this state are then obtained by least square fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie+c6 function, respectively. It is shown that the Murrell-Sorbie function and the modified Murrell-Sorbie function are both very suitable for reproducing the accurate PEC of AlF (X 1 R + ). Besides, our calculations are also more accurate than other theoretical results.