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Photochemistry of CH 3 Cl: Dissociation and CH···Cl Hydrogen Bond Formation

State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3 (X  2 A 2´´) + Cl(2 P), ii) CH 3 (3s 2 A 1´) + Cl(2 P), iii) CH 3 + (1 A 1´) + Cl  (1 S), iv) CH 3 (3p 2 E´) + Cl(2 P), and v)...

Journal Title: Journal of the American Chemical Society 13 January 2016, Vol.138(1), pp.272-280
Main Author: De Medeiros, Vanessa C
Other Authors: De Andrade, Railton B , Leitão, Ezequiel F V , Ventura, Elizete , Bauerfeldt, Glauco F , Barbatti, Mario , Do Monte, Silmar A
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0002-7863 ; E-ISSN: 1520-5126 ; DOI: 10.1021/jacs.5b10573
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recordid: hal_soai_HAL_hal_02288610v1
title: Photochemistry of CH 3 Cl: Dissociation and CH···Cl Hydrogen Bond Formation
format: Article
creator:
  • De Medeiros, Vanessa C
  • De Andrade, Railton B
  • Leitão, Ezequiel F V
  • Ventura, Elizete
  • Bauerfeldt, Glauco F
  • Barbatti, Mario
  • Do Monte, Silmar A
subjects:
  • Chemical Sciences
  • Chemical Sciences
  • Theoretical and
  • or Physical Chemistry
  • Rydberg States
  • Mr-Cisd
  • Methyl Chloride
  • Photodissociation
  • Ion-Pair
  • Chemistry
ispartof: Journal of the American Chemical Society, 13 January 2016, Vol.138(1), pp.272-280
description: State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3 (X  2 A 2´´) + Cl(2 P), ii) CH 3 (3s 2 A 1´) + Cl(2 P), iii) CH 3 + (1 A 1´) + Cl  (1 S), iv) CH 3 (3p 2 E´) + Cl(2 P), and v)...
language: eng
source:
identifier: ISSN: 0002-7863 ; E-ISSN: 1520-5126 ; DOI: 10.1021/jacs.5b10573
fulltext: no_fulltext
issn:
  • 0002-7863
  • 00027863
  • 1520-5126
  • 15205126
url: Link


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subjectChemical Sciences ; Chemical Sciences ; Theoretical and ; or Physical Chemistry ; Rydberg States ; Mr-Cisd ; Methyl Chloride ; Photodissociation ; Ion-Pair ; Chemistry
descriptionState-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3 (X  2 A 2´´) + Cl(2 P), ii) CH 3 (3s 2 A 1´) + Cl(2 P), iii) CH 3 + (1 A 1´) + Cl  (1 S), iv) CH 3 (3p 2 E´) + Cl(2 P), and v)...
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State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3 (X  2 A 2´´) + Cl(2 P), ii) CH 3 (3s 2 A 1´) + Cl(2 P), iii) CH 3 + (1 A 1´) + Cl  (1 S), iv) CH 3 (3p 2 E´) + Cl(2 P), and v)...

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State-of-the-art electronic structure calculations (MR-CISD) are used to map five different dissociation channels of CH 3 Cl along the C-Cl coordinate: i) CH 3 (X  2 A 2´´) + Cl(2 P), ii) CH 3 (3s 2 A 1´) + Cl(2 P), iii) CH 3 + (1 A 1´) + Cl  (1 S), iv) CH 3 (3p 2 E´) + Cl(2 P), and v)...

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doi10.1021/jacs.5b10573
lad01Journal of the American Chemical Society
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date2016-01-13