English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study

Pereira Rodrigues, G., Ventura, E., do Monte, S. A., & Barbatti, M. (2014). Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study. The Journal of Physical Chemistry A, 118(51), 12041-12049. doi:10.1021/jp507681g.

Item is

Files

show Files
hide Files
:
jp507681g_si_001.pdf (Supplementary material), 2MB
Name:
jp507681g_si_001.pdf
Description:
Supporting Information
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Pereira Rodrigues, Gessenildo1, 2, Author           
Ventura, Elizete2, Author
do Monte, Silmar Andrade2, Author
Barbatti, Mario1, Author           
Affiliations:
1Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              
2Universidade Federal da Paraiba, 58059-900, João Pessoa-Paraíba, Brazil, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The photochemical deactivation process of HCFC-133a (C2H2F3Cl) was investigated by computing excited-state properties with a number of single-reference methods, including coupled cluster to approximated second order (CC2), algebraic diagrammatic construction to second order (ADC(2)), and time-dependent density functional theory (TDDFT). Excited states calculated with these methods, especially TDDFT, show good agreement with our previous multireference configuration interaction (MR-CISD) results. All tested methods were able to correctly predict the properties of the main series of excited states, the n-σ*, n-4p, and n-4s. Nonadiabatic dynamics in the gas phase considering 14 electronic states was simulated with TDDFT starting at the 10 ± 0.25 eV spectral window, to be compared to experimental data measured after 123.6 nm excitation. The excited-state lifetime is 137 fs. Internal conversion to the ground state occurred through several different reaction pathways with different products, including atomic elimination (Cl, F, or H), multifragmentation mechanisms (Cl+F, Cl+H, or F+H), and CC bond-fission mechanisms (alone or with Cl or H elimination). The main photochemical channels observed were Cl, Cl+H, and Cl+F eliminations, representing 54% of all processes.

Details

show
hide
Language(s): eng - English
 Dates: 2014-09-192014-07-302014-10-132014-12-26
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp507681g
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 118 (51) Sequence Number: - Start / End Page: 12041 - 12049 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4