Vibrational analysis of trans-stilbene in the excited singlet state by time-dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra

Time-dependent density functional theory

Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

✍ Yufang Liu; Junxia Ding; Ruiqiong Liu; Deheng Shi; Jinfeng Sun 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 2 views

## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo