Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN

• Published in: Chemical physics letters Vol. 339; no. 1; pp. 14 - 22
• Main Authors: Xie, Daiqian, Lu, Yuhui, Yan, Guosen
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 04.05.2001; Elsevier Science
• Subjects: Atomic and molecular collision processes and interactions; Atomic and molecular physics; Exact sciences and technology; Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions; Intermolecular and atom-molecule potentials and forces; Molecular properties and interactions with photons; Molecular spectra; Physics; Vibration-rotation analysis; Vibrational energy level; Theoretical study; Atom molecule system; Electron correlations; Neon; Hydrogen Cyanides; Rovibrational transition; Isotope effects; Potential energy surfaces; Interaction potentials; Ab initio calculations; Triatomic molecule; Moller Plesset partition
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(01)00289-5

The intermolecular potential energy surface of Ne–HCN has been computed by using Møller–Plesset perturbation theory at the fourth-order approximations with a large basis set containing bond functions. The global minimum with a well depth of −61.06 cm −1 has been found for the linear Ne–HCN geometry with the distance between the Ne atom and the center of mass of the HCN molecule being equal to 4.24 Å. The rovibrational energy levels were then calculated. It was found that the ab initio potential supports 12 Σ vibrational bound states and the calculated rotational transitions are in good agreement with the available experimental data.