A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel

Zazza, Costantino; Bencivenni, Luigi; Aschi, Massimiliano

doi:10.1016/j.cplett.2004.10.012

A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel

Author(s)

Zazza, Costantino

Bencivenni, Luigi

Aschi, Massimiliano

Date Issued

2004

Type

article

Volume

399

Issue

1-3

Start Page

184

End Page

189

DOI

10.1016/j.cplett.2004.10.012

Journal

CHEMICAL PHYSICS LETTERS

Abstract

Time-dependent density functional theory (TD-DFT) with different functional and related atomic basis sets, is applied to calculate the vertical transitions from the ground to the low-lying valence electronic excited states of hexafluoropropene in vacuum. The results are in satisfactory agreement with the recent high-resolution photoabsorption spectrum of hexafluoropropene in gas phase. The primary photodissociation channel was also studied and the binding energy of the weakest C–F bond of the molecule was determined.

Handle

http://hdl.handle.net/2067/54601