The Role of Bond Functions for Calculating the ArCl- Potential

Abstract

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)

CLC Number:

O641

TrendMD:

SUN Yan-Bo, WU Di, LI Zhi-Ru, SUN Chia-Chung . The Role of Bond Functions for Calculating the ArCl^- Potential[J]. Chem. J. Chinese Universities, 2002, 23(1): 121.

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The Role of Bond Functions for Calculating the ArCl^- Potential

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