作者
Lars GM Pettersson, Ulf Wahlgren, Odd Gropen
发表日期
1983/10/1
期刊
Chemical physics
卷号
80
期号
1-2
页码范围
7-16
出版商
North-Holland
简介
The effective core potential (ECP) method is modified to include frozen orbitals in order to improve the description of the outer core-valence interactions. Applications are made to the Sc, Ni and Pd atoms and several compounds containing these. It is shown that the new ECP resolves the earlier problems concerning the bond distance in ScO(2Σ) and the rotational barrier in [NiH4]2−. At the MC and CI levels the 2Δ and 2Π states of NiH are accurately described using the new type of ECP.
引用总数
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