Time-dependent Density Functional Theory Calculations of Large Compact Polycyclic Aromatic Hydrocarbon Cations: Implications for the Diffuse Interstellar Bands
Time-dependent Density Functional Theory Calculations of Large Compact Polycyclic Aromatic Hydrocarbon Cations: Implications for the Diffuse Interstellar Bands
复制标题
大型致密多环芳烃阳离子的瞬态密度泛函理论计算：对弥散星际带的影响
DOI：
10.1086/368103
复制
发表时间：
2003
期刊：
影响因子：
--
通讯作者：
M. Head‐Gordon
中科院分区：
文献类型：
--
作者：
J. L. Weisman;Timothy J. Lee;Farid Salama;M. Head‐Gordon
利用含时密度泛函理论计算方法研究了几种最大围聚多环芳烃自由基阳离子的电子吸收光谱。我们发现有趣的趋势，在垂直激发能和振子强度为这一系列含有芘通过circumcircumcoronene，最大的物种含有接近100个碳原子。我们讨论了这些新的结果的弥漫星际带载波的大小和结构分布的影响。
We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time-dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcircumcoronene, the largest species containing close to 100 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.