- 作者: 林寬鋸 ; 王志傑 ; 王瑜
- 作者服務機構: 台灣大學化學系
- 中文摘要: Analysis of the theoretical electron deformation density based on EHMO and ab initio calculations has been applied to the simple molecules F/sub 2/, H/sub 2/O and SO/sub 2/. The effects from varied basis sets for such deformation density were sought. The accumulation of electron density between the bonded atoms calculated from EHMO and ab initio methods with STO-3G is generally under-estimated. Such phenomena are significantly improved by using split-valence basis sets e.g. 3-21G and 4-31G. The addition of d polarization functions is apparently important for the sulfur atom in sulfur-related bonding. 3-21G or 3-21G/sup */ basis sets were found to provide not only valuable deformation density distributions of molecules but also comparable orbital energy states with respect to the experimental values.
- 英文摘要: --
- 中文關鍵字: Deformation Density; Theoretical Study; Small Molecule; Electron Density; Ab Initio Method; Ehmo
- 英文關鍵字: 變形密度;理論研究;小分子;電子密度;理論分析