- 作者: 陳邇浩 ; 張志強
- 中文摘要:
We define .theta.- (or R-) bonding (or antibonding) character of the molecular orbitals according to the slopes of the orbital energy curves when the internuclear angle (or internuclear distance) is varied. So far the slope of the orbital curve has only been accounted for by the qualitative argument based on two factors: the orbital overlap and the s-p mixing.
We employ the bond orbitals instead of the usual atomic orbitals as the basis set to analysis the character of the molecular orbitals. The Fock matrix in the bond orbital basis can then quantitatively account for the effects of both the overlap and s-p mixing factors.
Our analysis also show that a third factor, the orbital interaction, is essential to account for both the"typical" and "abnormal" behavior of the slopes. - 英文摘要: --
- 中文關鍵字: Orbital Interaction; Orbital Energy; Orbital Overlap; S-P Orbital Mixing
- 英文關鍵字: 軌道交互作用;軌域能;軌域;S-P軌域混合