Accurate three-dimensional intermolecular potential of the He–MgH complex

✍ Scribed by Xiaotao Xu; Mei Niu; Xia Chen; Xiaolong Hu; Wuying Huang; Eryin Feng

• Book ID: 104016750
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 928 KB
• Volume: 964
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.11.032

✦ Synopsis

An accurate three-dimensional interaction potential energy surface of the He-MgH( 2 R + ) van der Waals complex is developed using the partially spin-restricted open-shell single and double excitation coupled cluster method with perturbative triples [RCCSD(T)] level of theory for a large number of geometries. The calculated single point energies at each of five r MgH values are first fitted by an analytic two-dimensional potential model. The five model potentials are then used to construct the three-dimensional potential energy surface by interpolating along (r À r e ) by a four-order polynomial. Based on the three-dimensional potential energy surface, the vibrational average potential is obtained. Bound state energy levels of He-MgH complex and cross sections for rotational relaxation are calculated within the spin-free approximation.