高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (1): 121.

• 研究快报 • 上一篇    下一篇

键函数对ArCl-相互作用势理论计算结果的影响

孙延波, 吴迪, 李志儒, 孙家锺   

  1. 吉林大学理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2001-10-23 出版日期:2002-01-24 发布日期:2002-01-24
  • 通讯作者: 孙延波(1973年生),男,博士研究生,从事理论化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29873016;20173020;29892168)资助

The Role of Bond Functions for Calculating the ArCl- Potential

SUN Yan-Bo, WU Di, LI Zhi-Ru, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-10-23 Online:2002-01-24 Published:2002-01-24

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关键词: ArCl-, 相互作用势, Ab initio, 键函数, CCSD(T)

Abstract: The coupled cluster theory is applied to calculate the anion-neutral potential of ArCl-. Ascheme for constructing a very efficient basis set is proposed based on theoretical consideration. The basis set is Aug-cc-pVQZ (moved g functions) containing {3s3p2d1f} bond functions. Detail CCSD(T) calculations on ArCl- give a global potential minimum with a well depth -61.17 meVat the position R =0.371 nm. This is in good agreement with experiment, especially with the piecewise Morse-Switching function-van der Waals (MSV) potential to fit the zero electron kinetic energy spectroscopy of the ArCl- anion. The spectroscopy is observed by Lawrence Berkeley National Laboratory.

Key words: ArCl-, Interaction potential, Ab initio, Bond functions, CCSD(T)

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