期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 5, 页码 1092-1101出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b915246f
关键词
-
资金
- Italian MIUR [PRIN 2006]
- CNR [PROMO 2006]
The DFT/N07D computational model has been applied to the study of molecular structure, vibrational frequencies and hyperfine coupling constants of vinyl radical in the ground electronic state, taking into account vibrational effects beyond harmonic approximation. Moreover, the TD-DFT/N07D approach has been applied to the study of structures and properties of the title radical in excited electronic states. Vertical and adiabatic electronic excitation energies have been computed and the vibrationally resolved one photon absorption spectrum of the (A) over tilde (2) A '' -> (X) over tilde (2) A(1) electronic transition has been simulated. Computational results have been compared with the available experimental data and theoretical studies at the coupled-cluster and MRCI levels, showing remarkable accuracy of the TD-DFT/DFT//N07D model. This finding paves the route toward reliable studies of magnetic, vibrational and electronic properties for quite large unstable open-shell species of current biological and/or technological interest in their ground and excited electronic states.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据