键函数对ArCl^-相互作用势理论计算结果的影响

作     者：孙延波 吴迪 李志儒 孙家锺 

作者机构：吉林大学理论化学计算国家重点实验室长春130023 

出 版 物：《高等学校化学学报》 (Chemical Journal of Chinese Universities)

年 卷 期：2002年第23卷第1期

页      面：121-122页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：国家自然科学基金 (批准号 :2 98730 16 2 0 1730 2 0 2 9892 16 8)资助 

主　　题：ArCl^- 相互作用势 Ab initio 键函数 CCSD(T) 理论计算 

摘      要：The coupled cluster theory\ is applied to calculate the anion neutral potential of ArCl -. A scheme 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 meV at 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.