- 作者: 許文一,李星儀,王小萍,張志強
- 作者服務機構: Department of Chemistry, National Cheng Kung University, Tainan, Taiwan 70101, Republic of China
- 中文摘要: The character of the molecular orbitals can be better accounted for in terms of molecular adapted atomic orbitals and the Fock matrix expanded in these atomic orbital sets. A clean-cut and unique criterion for the diradicals and the covalent bonds can be given for the molecular orbitals in both restricted and unrestricted Hartree-Fock wavefunctions. Instead of the picture that overlap charge migrates into the bonding region, the new analysis displays another picture that the charge densities for the electrons with a and b spins give rise to two opposite spin density shifts. If the a one shifts from atom A toward atom B then it is vice versa for the b one. The spin density shifts proceed until the bonding molecular orbitals form.
- 英文摘要: --
- 中文關鍵字: Molecular adapted atomic orbital; Natural atomic orbital; Diradical; Covalent bond; Jahn-Teller split; Unrestricted Hartree-Fock method.
- 英文關鍵字: --