一道无机化学习题的量子化学研究——P42−团簇的结构搜索与性质

doi:10.3866/PKU.DXHX202112011

Abstract

Abstract:

This paper explores and expands an undergraduate inorganic chemistry problem in depth from the perspective of quantum chemistry. It sheds light on the P₄²⁻ clusters of which the structures and transition states were searched and the Gibbs free energy of the stable configuration was calculated. Meanwhile, we analyzed the clusters and their transition states, calculated the electron localization function (ELF), elaborated the delocalization of the system through basin population and then discussed the characteristics of lone pair aromaticity of the P₄²⁻ clusters in the viewpoint of quantum chemistry.

Key words: Cluster, Computational chemistry, Transition state search, Electron localization function, Aromaticity

Ruoxi Liu, Leyao Wang, Suneng Liu, Beiyan Zeng, Ruimin Bi, Zhihui Zhang. Quantum Chemistry Research on an Inorganic Chemistry Problem: Structure Search and Properties of P₄²⁻ Clusters[J].University Chemistry, 2022, 37(11): 2112011.

Figures/Tables 8

References 27

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盆(Basin)	布居数(Population)/(a.u.)
C(P)	9.845
V(P)	3.801
V(P, P)	1.613

盆序号	1	2	3	4	5	6	7	8	9	10	11	12
1	1.95	0.616	0.149	0.616	0.053	0.149	0.034	0.053	0.136	0.136	0.005	0.005
2	0.616	2.935	0.616	0.381	0.381	0.053	0.053	0.238	0.521	0.032	0.013	0.032
3	0.149	0.616	1.949	0.053	0.616	0.034	0.149	0.053	0.136	0.005	0.005	0.136
4	0.616	0.381	0.053	2.935	0.238	0.616	0.053	0.381	0.032	0.521	0.032	0.013
5	0.053	0.381	0.616	0.238	2.935	0.053	0.616	0.381	0.032	0.013	0.032	0.521
6	0.149	0.052	0.034	0.616	0.053	1.949	0.149	0.616	0.005	0.136	0.136	0.005
7	0.034	0.052	0.149	0.053	0.616	0.148	1.949	0.616	0.005	0.005	0.136	0.136
8	0.053	0.238	0.053	0.381	0.381	0.616	0.616	2.935	0.013	0.032	0.521	0.032
9	0.136	0.521	0.136	0.032	0.032	0.005	0.005	0.013	0.887	0.003	0.001	0.004
10	0.136	0.032	0.005	0.521	0.013	0.136	0.005	0.032	0.004	0.887	0.004	0.001
11	0.005	0.013	0.005	0.032	0.032	0.136	0.136	0.521	0.001	0.003	0.887	0.004
12	0.005	0.032	0.136	0.013	0.521	0.005	0.136	0.032	0.004	0.001	0.004	0.887

盆序号	1	2	3	4	5	6	7	8	9	10	11	12
LI	0.638	2.333	0.638	2.333	2.333	0.638	0.638	2.333	9.192	9.192	9.192	9.192

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Quantum Chemistry Research on an Inorganic Chemistry Problem: Structure Search and Properties of P₄²⁻ Clusters

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Quantum Chemistry Research on an Inorganic Chemistry Problem: Structure Search and Properties of P₄²⁻ Clusters