Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (11): 1013-1020.doi: 10.3866/PKU.WHXB20011111

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High Level ab Initio Study of Intermolecular Potential for the RgHX Complexs

Zhang Yu;Shi Hong-Yun;Wang Wei-Zhou   

  1. Department of Chemistry, Guiyang University, Guiyang 550025
  • Received:2001-06-18 Revised:2001-08-10 Published:2001-11-15
  • Contact: Shi Hong-Yun

Abstract: The potential energy surfaces of the ground state of the HeHF complex have been calculated at several levels of theory, including the single and double excitation coupledcluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlationconsistent polarized quadruple zeta basis set(augccpVQZ). Using the complete basis set (CBS), the global minimum with a well depth of approximately 46.614 cm-1 has been found for the linear HeHF geometry (θ=0°) with the distance Rm between the He atom and the center of mass of the HF molecule equal to 0.3149 nm. In addition to the global minimum, there is a second minimum at R=0.3012 nm and θ=180° (a well depth of 25.026 cm-1). The effects of the basis sets, H-F bond length and theoretical methods on the intermolecular potential were discussed and a simple analytic form employing 17 adjustable parameters for fitting to the calculated PES was given.

Key words: Ab initio, Intermolecular potential, PES, CBS