Radial molecular property functions of CH in its ground electronic state
Result description
Effective potential energy curves of the ground electronic states of isotopomers of the methylidyne radical CH are constructed by morphing accurate ab initio potential energy curves within the framework of Jenč’s reduced potential energy curve (RPC) approach. The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data. In turn, the resulting potential energy curves are used to determine the radial property functions describing the spin-orbit and fine and hyperfine energy patterns of the spin-ro-vibrational energy levels by morphing their ab initio approximants or by a direct fitting to experiment. The resulting functions enable reliable predicting outside prospected energy regions, and a quantitative probing of the impacts of external perturbations on the observed spectra.
Keywords
methylidyne radicalpotential energy functionreduced potentialfine and hyperfine structure functionsmass sensitivity of spectral transitions
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/00216208:11320/21:10436977
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Radial molecular property functions of CH in its ground electronic state
Original language description
Effective potential energy curves of the ground electronic states of isotopomers of the methylidyne radical CH are constructed by morphing accurate ab initio potential energy curves within the framework of Jenč’s reduced potential energy curve (RPC) approach. The morphing is performed by fitting the RPC parameters to available experimental ro-vibrational data. In turn, the resulting potential energy curves are used to determine the radial property functions describing the spin-orbit and fine and hyperfine energy patterns of the spin-ro-vibrational energy levels by morphing their ab initio approximants or by a direct fitting to experiment. The resulting functions enable reliable predicting outside prospected energy regions, and a quantitative probing of the impacts of external perturbations on the observed spectra.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
GA18-00918S: Quantum Dynamics of Astrophysically Important Molecules
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Quantitative Spectroscopy and Radiative Transfer
ISSN
0022-4073
e-ISSN
1879-1352
Volume of the periodical
272
Issue of the periodical within the volume
Sep
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
107809
UT code for WoS article
000683549400002
EID of the result in the Scopus database
2-s2.0-85109428397
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Physical chemistry
Year of implementation
2021