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Vibrationally resolved photoelectron spectra of the carbon 1s and nitrogen 1s shells in hydrogen cyanide

Giertz, A. LU ; Børve, K. J. ; Bäßler, M. LU ; Wiesner, K. ; Svensson, S. LU ; Karlsson, L. LU and Sæthre, L. J. (2002) In Chemical Physics 277(1). p.83-90
Abstract

Vibrational structures of the C1s and N1s photoelectron spectra of gas-phase HCN have been investigated using monochromated third-generation synchrotron radiation. Both spectra exhibit resolved fine structure associated with several vibrationally excited states. In the C1s spectrum a single vibrational progression is observed, while the N1s spectrum is more complex. High-level ab initio calculations were performed to simulate the spectra and the agreement with the experimental results is good. Based on the calculations, the C1s ionisation is found to induce vibrations solely in the C≡N stretching mode with an energy of 280 meV, while the N1s ionisation generates vibrations also in the C-H stretching mode with an energy of about 387 meV,... (More)

Vibrational structures of the C1s and N1s photoelectron spectra of gas-phase HCN have been investigated using monochromated third-generation synchrotron radiation. Both spectra exhibit resolved fine structure associated with several vibrationally excited states. In the C1s spectrum a single vibrational progression is observed, while the N1s spectrum is more complex. High-level ab initio calculations were performed to simulate the spectra and the agreement with the experimental results is good. Based on the calculations, the C1s ionisation is found to induce vibrations solely in the C≡N stretching mode with an energy of 280 meV, while the N1s ionisation generates vibrations also in the C-H stretching mode with an energy of about 387 meV, as well as combinations of these two modes.

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author
; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
in
Chemical Physics
volume
277
issue
1
pages
8 pages
publisher
Elsevier
external identifiers
  • scopus:18244379642
ISSN
0301-0104
DOI
10.1016/S0301-0104(01)00699-1
language
English
LU publication?
yes
id
3396408f-28a2-4a2d-821b-18f9201e56e9
date added to LUP
2020-10-29 17:46:10
date last changed
2021-05-11 02:41:08
@article{3396408f-28a2-4a2d-821b-18f9201e56e9,
  abstract     = {<p>Vibrational structures of the C1s and N1s photoelectron spectra of gas-phase HCN have been investigated using monochromated third-generation synchrotron radiation. Both spectra exhibit resolved fine structure associated with several vibrationally excited states. In the C1s spectrum a single vibrational progression is observed, while the N1s spectrum is more complex. High-level ab initio calculations were performed to simulate the spectra and the agreement with the experimental results is good. Based on the calculations, the C1s ionisation is found to induce vibrations solely in the C≡N stretching mode with an energy of 280 meV, while the N1s ionisation generates vibrations also in the C-H stretching mode with an energy of about 387 meV, as well as combinations of these two modes.</p>},
  author       = {Giertz, A. and Børve, K. J. and Bäßler, M. and Wiesner, K. and Svensson, S. and Karlsson, L. and Sæthre, L. J.},
  issn         = {0301-0104},
  language     = {eng},
  month        = {03},
  number       = {1},
  pages        = {83--90},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Vibrationally resolved photoelectron spectra of the carbon 1s and nitrogen 1s shells in hydrogen cyanide},
  url          = {http://dx.doi.org/10.1016/S0301-0104(01)00699-1},
  doi          = {10.1016/S0301-0104(01)00699-1},
  volume       = {277},
  year         = {2002},
}