物理化学学报 >> 1989, Vol. 5 >> Issue (04): 420-426.doi: 10.3866/PKU.WHXB19890409

研究论文 上一篇    下一篇

限制性自洽场开壳层CNDO/2方法

郭纯孝; 高志明   

  1. 吉林大学化学系
  • 收稿日期:1987-12-15 修回日期:1988-08-18 发布日期:1989-08-15
  • 通讯作者:

RESTRICTED SCF CNDO/2 METHOD

Guo Chunxiao*; Gao Zhiming   

  1. Department of Chemistry; Jilin University; Changchun.
  • Received:1987-12-15 Revised:1988-08-18 Published:1989-08-15
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摘要： 本文采用限制性自洽场CNDO/2方案,在IBM-PC/XT微机上实现了RHF的CNDO/2计算程序。计算了若干开壳层的小分子和含过渡金属的配合物, 得到体系总能量、电荷、键序、结合能, 与UHF的CNDO/2方法计算结果完全符合, 并且图象清晰·RHF的CNDO/2的方法的实现为半经验方法计算开壳层体系电子光谱跃迁强度, 磁超精细结构常数以及酉群的组态相互作用提供了一个好的波函数。

Abstract: In this paper restricted open shell CNDO/2 (RHF) method was developed to calculate open shell molecular. Program has been performed on IBM-PC/XT microcomputer. Some small open shells molecular and transition metal compounds have been investigated. Obtained total energies, charges, bond orders and binding energies of small molecule are in good agreement with that obtained using CNDO/2 (UHF) method. The RHF energy level profile obtained is clearer than that, by UHF scheme, and former provides a better wavefunction for calculating density of electron dipole transition, magnetic hyperfine coupling constant and unitary group CI.