Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (11): 1013-1020.doi: 10.3866/PKU.WHXB20011111
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Zhang Yu;Shi Hong-Yun;Wang Wei-Zhou
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Abstract: The potential energy surfaces of the ground state of the HeHF complex have been calculated at several levels of theory, including the single and double excitation coupledcluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlationconsistent polarized quadruple zeta basis set(augccpVQZ). 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 HeHF 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
Zhang Yu;Shi Hong-Yun;Wang Wei-Zhou. High Level ab Initio Study of Intermolecular Potential for the RgHX Complexs[J].Acta Phys. -Chim. Sin., 2001, 17(11): 1013-1020.
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URL: http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB20011111
http://www.whxb.pku.edu.cn/EN/Y2001/V17/I11/1013
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