- 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: Weinhold’s natural hybrid orbitals can be chosen as the molecular adapted atomic orbitals to build the canonical molecular orbitals of N2 molecules. The molecular Fock matrix expanded in the natural hybrid orbitals can reveal deeper insight of the electronic structure and reaction of the N2 molecule. For example, the magnitude of Fab can signify the bonding character of the paired electrons as well as the diradical character of the unpaired electrons for both σ- and π-types. Discarding the concept of the overlap between non-orthogonal atomic orbitals, the different orbitals for different spins in the unrestricted Hartree-Fock wavefunction reveal that there are three pairs of opposite spin density flows between two atoms, which proceed until the bonding molecular orbitals form.
- 英文摘要: --
- 中文關鍵字: Molecular adapted atomic orbital; Natural hybrid orbital; Spin density flow; Unrestricted Hartree-Fock method.
- 英文關鍵字: --