Electronic structures of [Ln(NO3)x(NCS)y]n− (Ln ≡ La, Nd, Er)
作者： Yawen Zhang , Song Gao , Chunhua Yan , Jianfang Wang , Biaoguo Li
DOI: 10.1016/0925-8388(96)80033-8
关键词: Bond strength 、 Bond order 、 Localized molecular orbitals 、 Atomic physics 、 Molecular orbital 、 Crystallography 、 Chemistry 、 HOMO/LUMO 、 Molecular orbital diagram 、 Chemical bond 、 Non-bonding orbital
摘要: Abstract A localized INDO method was used to calculate the electronic structures of a series complex anions: [Ln(NO 3 ) x (NCS) y ] n − (Ln ≡ La, Nd, Er). Based on an analysis canonical molecular orbital (CMO) energy gap between highest occupied (HOMO) and lowest unoccupied (LUMO), orbitals (LMOs) Mulliken bond orders, it is concluded that stability anion increases with increasing coordination number. The sequence bonding ability erbium 5d ⪢ 6p > 6s, 4f do not participate in chemical formation. order M ← O strength Er Nd ∼ La O. N N.
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