Matrix isolation and computational studies of the CF2I radical

Patrick Z. El-Khoury; Lisa George; Aimable Kalume; Igor Schapiro; Massimo Olivucci; Alexander N. Tarnovsky; Scott A. Reid

doi:10.1016/j.cplett.2010.07.032

Matrix isolation and computational studies of the CF₂I radical

Patrick Z. El-Khoury, Lisa George, Aimable Kalume, Igor Schapiro, Massimo Olivucci, Alexander N. Tarnovsky, Scott A. Reid

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Abstract

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.

Original language	English
Pages (from-to)	68-73
Number of pages	6
Journal	Chemical Physics Letters
Volume	496
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.07.032
State	Published - 20 Aug 2010
Externally published	Yes

Bibliographical note

Funding Information:
Support of this research by the National Science Foundation (Grant CHE-0 717 960), the Donors of the Petroleum Research Fund of the American Chemical Society (Grant 48 740-ND6), and the Wehr Foundation Trust (Marquette University) is gratefully acknowledged. This work was also supported by an NSF CAREER award (Grant CHE-0 847 707, ANT). An allocation of computer time from the Ohio Supercomputer Center is gratefully acknowledged.

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title = "Matrix isolation and computational studies of the CF2I radical",

abstract = "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.",

author = "El-Khoury, {Patrick Z.} and Lisa George and Aimable Kalume and Igor Schapiro and Massimo Olivucci and Tarnovsky, {Alexander N.} and Reid, {Scott A.}",

note = "Funding Information: Support of this research by the National Science Foundation (Grant CHE-0 717 960), the Donors of the Petroleum Research Fund of the American Chemical Society (Grant 48 740-ND6), and the Wehr Foundation Trust (Marquette University) is gratefully acknowledged. This work was also supported by an NSF CAREER award (Grant CHE-0 847 707, ANT). An allocation of computer time from the Ohio Supercomputer Center is gratefully acknowledged. ",

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doi = "10.1016/j.cplett.2010.07.032",

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AU - El-Khoury, Patrick Z.

AU - George, Lisa

AU - Kalume, Aimable

AU - Schapiro, Igor

AU - Olivucci, Massimo

AU - Tarnovsky, Alexander N.

AU - Reid, Scott A.

N1 - Funding Information: Support of this research by the National Science Foundation (Grant CHE-0 717 960), the Donors of the Petroleum Research Fund of the American Chemical Society (Grant 48 740-ND6), and the Wehr Foundation Trust (Marquette University) is gratefully acknowledged. This work was also supported by an NSF CAREER award (Grant CHE-0 847 707, ANT). An allocation of computer time from the Ohio Supercomputer Center is gratefully acknowledged.

PY - 2010/8/20

Y1 - 2010/8/20

N2 - 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.

AB - 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.

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Matrix isolation and computational studies of the CF₂I radical

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