期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 130, 期 4-6, 页码 711-724出版社
SPRINGER
DOI: 10.1007/s00214-010-0871-y
关键词
Hyperpolarizability; Open-shell molecule; Diradical; Natural orbital; Broken-symmetry method; Spin projection
资金
- Japan Society for the Promotion of Science (JSPS) [J091102006]
- global COE (center of excellence) of Osaka University
- Interuniversity Attraction Pole on Functional Supramolecular Systems (IUAP) [P6-27]
- Academy Louvain (ARC)
- Belgian Government (IUAP) [P06-27]
- [21350011]
- [20655003]
- Grants-in-Aid for Scientific Research [21350011] Funding Source: KAKEN
We have developed a method for analyzing the (hyper)polarizabilities of open-shell molecular systems. This method employs the (hyper)polarizability densities based on the natural orbitals and occupation numbers, which enables us to analyze the contributions of odd electrons having various open-shell (diradical) characters. Within broken-symmetry, i.e., spin-unrestricted, single-determinant molecular orbital and density functional theory approaches, we can also remove the spin contamination effects on these quantities through spin projection. To do that, an approximate spin projected method has been elaborated and applied to the analysis of the (hyper)polarizability of multi-radical systems. As examples, typical open-shell singlet systems, 1,3-dipoles and rectangular graphene nanoflakes, are examined.
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