科研之友
微信
新浪微博
Facebook
分享链接
摘要
The static first and second hyperpolarizabilities (referred to as beta and gamma, respectively) of asymmetric open-shell singlet systems have been investigated using the asymmetric two-site diradical model within the valence configuration interaction level of theory in order to reveal the effect of the asymmetric electron distribution on the diradical character and subsequently on beta and gamma. It is found that the increase of the asymmetric electron distribution causes remarkable changes in the amplitude and the sign of beta and gamma, and that their variations are intensified with the increase of the diradical character. These results demonstrate that the asymmetric open-shell singlet systems with intermediate diradical characters can exhibit further enhancements of beta and gamma as compared to conventional asymmetric closed-shell systems and also to symmetric open-shell singlet systems with intermediate diradical characters.
- 出版日期2013-6-28
