A DFT Study of Dissociative Electron Attachment to C5XH4N and C4XH3N2 (X=H,Cl,Br) Aromatic Molecules - Publication - MOST Wiedzy

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A DFT Study of Dissociative Electron Attachment to C5XH4N and C4XH3N2 (X=H,Cl,Br) Aromatic Molecules

Abstract

Potential energy curves for pyridine (along C-H bond) and 2-bromopyrazine(along C-Br bond) are reported, providing a rough description of a dissociative electron attachment process studied with a simple density functional theory approach. Vertical electron attachment energies for pyridine, pyrazine and their halo derivatives are also presented.

Details

Category:
Articles
Type:
artykuły w czasopismach
Published in:
PUBLICATIONS OF THE ASTRONOMICAL OBSERVATORY OF BELGRADE pages 59 - 62,
ISSN: 0373-3742
Language:
English
Publication year:
2020
Bibliographic description:
Tańska N.: A DFT Study of Dissociative Electron Attachment to C5XH4N and C4XH3N2 (X=H,Cl,Br) Aromatic Molecules// PUBLICATIONS OF THE ASTRONOMICAL OBSERVATORY OF BELGRADE -,iss. 99 (2020), s.59-62
Sources of funding:
  • Grant obliczeniowy CI TASK.
Verified by:
Gdańsk University of Technology

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