- 作者: 張志強
- 作者服務機構: 成功大學化學系
- 中文摘要: The bonding nature of the canonical molecular orbitals 2.sigma./sub g/, 2.sigma./sub u/ and 3.sigma./sub g/ in the molecules N/sub 2/, O/sub 2/, F/sub 2/ and the related analogous molecular orbitals in the molecules P/sub 2/ and CO, is analyzed using Weinhold's natural bond orbital set. When the canonical molecular orbitals can be well localized into natural bond orbitals, the covalent bond can be completely attributed to the bonding type natural bond orbitals. The decomposition of canonical molecular orbitals into the natural bond orbital basis then gives the weighted bond order as the component of the bonding portion in the canonical molecular orbital. The weighted bond order results match the photoelectron spectroscopy assignment quite satisfactorily.
- 英文摘要: --
- 中文關鍵字: Photoelectron Spectroscopy; Bond Order; Hybrid Orbital; Diatomic Molecule; Molecular Orbital
- 英文關鍵字: 光電子能譜學;鍵序;混成軌域;雙原子分子;分子軌域