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. (C) 2004 Elsevier B.V. All rights reserved.
A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel / Costantino, Zazza; Bencivenni, Luigi; Aschi,. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 399:1-3(2004), pp. 184-189. [10.1016/j.cplett.2004.10.012]
A density functional theory study of hexafluoropropene: low-lying singlet excited states and primary photodissociation channel
BENCIVENNI, Luigi;
2004
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. (C) 2004 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
