- 作者: 黃聰松 ; 張燡良 ; 王瑜
- 作者服務機構: 台灣大學化學系
- 中文摘要: The distribution of deformation density of 2,5- dimethyl thiathiophthene and 2,4-diphenyl thiathiophthene are calculated via density functional method. The results are in good agreement with the corresponding experimental and theoretical distributions from an ab initio method. The ionization potentials obtained in this calculation on 2,5- dimethyl thiathiophthene are in good agreement with those obtained experimentally from photoelectron spectroscopy, it is in better agreement than those VIPs based on ab initio calculations. Net atomic charges are compared with the experimental multipole refinement and with those calculated with ab initio and DFT methods for various atomic partitions.
- 英文摘要: --
- 中文關鍵字: Charge Density; Thiathiophthene; Density Functional Method; Ab Initio Method; Ionization Potential
- 英文關鍵字: 電荷密度;二硫醇;密度功能法;從頭計算法;游離能