Matrix isolation and computational studies of the CF₂I radical

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• 作者：Patrick Z. El-Khoury ; Lisa George ; Aimable Kalume ; Igor Schapiro ; Massimo Olivucci ; Alex ; er N. Tarnovsky ; Scott A. Reid
• 刊名：Chemical Physics Letters
• 出版年：2010
• 出版时间：20 August 2010
• 年：2010
• 卷：496
• 期：1-3
• 页码：68-73
• 全文大小：699 K

文摘

We report experimental and computational studies of the spectroscopy and photochemistry of the CF₂I radical, which was generated using pulsed discharge or photolytic techniques and trapped in Ar or Ne matrices held at 5 K. Ground state calculations were performed using UM062X and UB3LYP density functionals and the UMP2, UCCSD, and CASPT2 ab initio methods, all with high-quality basis sets. The photochemical reaction path from the lowest-lying electronically excited state was mapped using the CASPT2//CASSCF methodology. A conical intersection was found to drive the excited state species to the photoproduct/reactant wells on the ground state potential energy surface.