Details
| Original language | English |
|---|---|
| Article number | e26375 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 121 |
| Issue number | 3 |
| Publication status | Published - 23 Dec 2020 |
Abstract
Vibrational spectroscopies have emerged as important tools to elucidate structures and processes in life sciences. The interpretation of vibrational spectra requires, in most cases, computational assistance and account for anharmonic effects. Pushing the size limitations of anharmonic vibrational structure calculations is therefore of great interest. Fortunately, interpretation of the experimental results often requires only a limited part of the vibrational spectrum. Hence, it can be expected that multilevel approaches, focusing computational effort on the relevant parts, are highly beneficial. Still, such approaches are rather sparse in the field of vibrational structure theory. In this perspective, we outline the present status on multilevel static vibrational wave functions and rectilinear vibrational coordinates. We further foresee how those ingredients can be combined to formulate a comprehensive multilevel vibrational structure framework.
Keywords
- anharmonic vibrational spectra, multilevel methods, vibrational structure, vibrational wave functions
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: International Journal of Quantum Chemistry, Vol. 121, No. 3, e26375, 23.12.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems
AU - König, Carolin
N1 - Funding information: This work was supported by the Deutsche Forschungsgemeinschaft (DFG) through the Emmy?Noether Young Group Leader Programme (project KO 5423/1?1).
PY - 2020/12/23
Y1 - 2020/12/23
N2 - Vibrational spectroscopies have emerged as important tools to elucidate structures and processes in life sciences. The interpretation of vibrational spectra requires, in most cases, computational assistance and account for anharmonic effects. Pushing the size limitations of anharmonic vibrational structure calculations is therefore of great interest. Fortunately, interpretation of the experimental results often requires only a limited part of the vibrational spectrum. Hence, it can be expected that multilevel approaches, focusing computational effort on the relevant parts, are highly beneficial. Still, such approaches are rather sparse in the field of vibrational structure theory. In this perspective, we outline the present status on multilevel static vibrational wave functions and rectilinear vibrational coordinates. We further foresee how those ingredients can be combined to formulate a comprehensive multilevel vibrational structure framework.
AB - Vibrational spectroscopies have emerged as important tools to elucidate structures and processes in life sciences. The interpretation of vibrational spectra requires, in most cases, computational assistance and account for anharmonic effects. Pushing the size limitations of anharmonic vibrational structure calculations is therefore of great interest. Fortunately, interpretation of the experimental results often requires only a limited part of the vibrational spectrum. Hence, it can be expected that multilevel approaches, focusing computational effort on the relevant parts, are highly beneficial. Still, such approaches are rather sparse in the field of vibrational structure theory. In this perspective, we outline the present status on multilevel static vibrational wave functions and rectilinear vibrational coordinates. We further foresee how those ingredients can be combined to formulate a comprehensive multilevel vibrational structure framework.
KW - anharmonic vibrational spectra
KW - multilevel methods
KW - vibrational structure
KW - vibrational wave functions
UR - http://www.scopus.com/inward/record.url?scp=85087163625&partnerID=8YFLogxK
U2 - 10.1002/qua.26375
DO - 10.1002/qua.26375
M3 - Article
VL - 121
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 3
M1 - e26375
ER -