- 作者: 張志強 ; 黃聰松
- 作者服務機構: 成功大學化學系
- 中文摘要: We use the natural bond orbital (NBO) method to decompose a MO wavefunction into the intuitive valence bond(VB) structures. At least two natural orbital type MO are required to describe the essential binding of the H/sub 2/ molecule at all inter nuclear distances. At first the MO wavefunction is transformed into an unrestricted Hartree-Fock wave-function consisted of non-orthogonal localized orbitals u' and v', and then the NBO method is used to decompose u' and v' into the physical meaningful orthogonal localized orbitals. Our results show that the orbitals u' and v' are decomposed into an atomic and an overlap parts. The latter part gives rise to the conventional ionic structure in the VB picture.
- 英文摘要: --
- 中文關鍵字: Bond Strength; Lewis Structure; Non-Orthogonal Molecular Orbital; Valence Bond Theory
- 英文關鍵字: 鍵強度;路易士結構;非正交分子軌道;價鍵理論