Abstract
Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.
| Original language | English |
|---|---|
| Pages (from-to) | 252-259 |
| Number of pages | 8 |
| Journal | Molecular Physics |
| Volume | 115 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 17 Jan 2017 |
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Keywords
- ammonia
- Core–valence states
- double-electron ionisation spectra
- thiophene
- X-ray spectroscopy
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
Optimization of core–valence states of molecules. / Valiev, R. R.; Eland, J. H.D.; Feifel, R.; Ågren, H.
In: Molecular Physics, Vol. 115, No. 1-2, 17.01.2017, p. 252-259.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Optimization of core–valence states of molecules
AU - Valiev, R. R.
AU - Eland, J. H.D.
AU - Feifel, R.
AU - Ågren, H.
PY - 2017/1/17
Y1 - 2017/1/17
N2 - Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.
AB - Core–valence double-electron ionisation spectra of a few small molecules–carbon monoxide, ammonia, methyl fluoride and thiophene–are presented and analysed using the self-consistent field algorithm introduced by Hans Jørgen Jensen 30 years ago. It confirms the utility of this algorithm, frequently employed to obtain stable and sharp convergence of wave functions for the benefit of calculations of a great variety of molecular properties, thus also for optimisation of core–valence states and for the interpretation of the corresponding spectra.
KW - ammonia
KW - Core–valence states
KW - double-electron ionisation spectra
KW - thiophene
KW - X-ray spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85003847777&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85003847777&partnerID=8YFLogxK
U2 - 10.1080/00268976.2016.1266054
DO - 10.1080/00268976.2016.1266054
M3 - Article
AN - SCOPUS:85003847777
VL - 115
SP - 252
EP - 259
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 1-2
ER -