Matches in SemOpenAlex for { <https://semopenalex.org/work/W2021546179> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W2021546179 endingPage "477" @default.
- W2021546179 startingPage "467" @default.
- W2021546179 abstract "An ab initio investigation of the OH-stretching overtone of methanol is presented aimed at interpretation of two of the interesting features reported in recent supersonic-jet infrared-laser-assisted photofragment spectroscopy (IRLAPS) studies, namely, (i) a monotonic decrease of the torsional E A splitting as υ OH increases, (ii) an evolution of the a-type transition moment towards dominance at higher excitations of the OH-stretching vibration. At the MP2 level with a 6-311+G(3df,2p) basis set, one-dimensional functions for the potential energy, dipole moment (a and b directions), barrier height V 3 , and torsional constant F have been mapped out as a function of the OH-bond length with the remaining structure relaxed. All ab initio quantities have been expressed as Taylor-series expansions in the dimensionless OH normal coordinate, q. Calculations have been carried out in the harmonic basis set to yield vibrational energies and eigenfunctions. The latter have been used to evaluate the torsional parameters (V 3 , F) and the resulting E A torsional splittings at each OH excitation, and to compute the evolution of the infrared transition intensity ratio [Formula: see text] a/b . The ab initio results reproduce the reported decrease in E A splitting by a factor of 5 in going from υ OH = 0 to υ OH = 6, with a maximum deviation of 19% at the highest excitation. The calculated variation in [Formula: see text] a/b is in qualitative agreement with the experimental trend, showing the observed sharp rise at high υ OH . PACS Nos.: 33.20E, 33.80B" @default.
- W2021546179 created "2016-06-24" @default.
- W2021546179 creator A5022215833 @default.
- W2021546179 creator A5035193336 @default.
- W2021546179 creator A5068950570 @default.
- W2021546179 date "2001-02-01" @default.
- W2021546179 modified "2023-09-27" @default.
- W2021546179 title "Vibrational dependence of the torsional tunneling splitting and the a to b intensity evolution in the OH overtone spectra of CH3OH" @default.
- W2021546179 cites W1640545778 @default.
- W2021546179 cites W1972291092 @default.
- W2021546179 cites W1990746534 @default.
- W2021546179 cites W1991541560 @default.
- W2021546179 cites W2004056625 @default.
- W2021546179 cites W2004702296 @default.
- W2021546179 cites W2008821818 @default.
- W2021546179 cites W2009183359 @default.
- W2021546179 cites W2018852904 @default.
- W2021546179 cites W2023470424 @default.
- W2021546179 cites W2031200077 @default.
- W2021546179 cites W2034078471 @default.
- W2021546179 cites W2038561462 @default.
- W2021546179 cites W2049343820 @default.
- W2021546179 cites W2058780153 @default.
- W2021546179 cites W2068436501 @default.
- W2021546179 cites W2071395489 @default.
- W2021546179 cites W2081665960 @default.
- W2021546179 cites W2081980369 @default.
- W2021546179 cites W2123625178 @default.
- W2021546179 doi "https://doi.org/10.1139/p01-015" @default.
- W2021546179 hasPublicationYear "2001" @default.
- W2021546179 type Work @default.
- W2021546179 sameAs 2021546179 @default.
- W2021546179 citedByCount "4" @default.
- W2021546179 countsByYear W20215461792013 @default.
- W2021546179 countsByYear W20215461792018 @default.
- W2021546179 crossrefType "journal-article" @default.
- W2021546179 hasAuthorship W2021546179A5022215833 @default.
- W2021546179 hasAuthorship W2021546179A5035193336 @default.
- W2021546179 hasAuthorship W2021546179A5068950570 @default.
- W2021546179 hasConcept C121332964 @default.
- W2021546179 hasConcept C173523689 @default.
- W2021546179 hasConcept C183971685 @default.
- W2021546179 hasConcept C184779094 @default.
- W2021546179 hasConcept C2781442258 @default.
- W2021546179 hasConcept C32909587 @default.
- W2021546179 hasConcept C38615331 @default.
- W2021546179 hasConcept C41999313 @default.
- W2021546179 hasConcept C4839761 @default.
- W2021546179 hasConcept C62520636 @default.
- W2021546179 hasConcept C65956243 @default.
- W2021546179 hasConcept C83581075 @default.
- W2021546179 hasConceptScore W2021546179C121332964 @default.
- W2021546179 hasConceptScore W2021546179C173523689 @default.
- W2021546179 hasConceptScore W2021546179C183971685 @default.
- W2021546179 hasConceptScore W2021546179C184779094 @default.
- W2021546179 hasConceptScore W2021546179C2781442258 @default.
- W2021546179 hasConceptScore W2021546179C32909587 @default.
- W2021546179 hasConceptScore W2021546179C38615331 @default.
- W2021546179 hasConceptScore W2021546179C41999313 @default.
- W2021546179 hasConceptScore W2021546179C4839761 @default.
- W2021546179 hasConceptScore W2021546179C62520636 @default.
- W2021546179 hasConceptScore W2021546179C65956243 @default.
- W2021546179 hasConceptScore W2021546179C83581075 @default.
- W2021546179 hasIssue "2-3" @default.
- W2021546179 hasLocation W20215461791 @default.
- W2021546179 hasOpenAccess W2021546179 @default.
- W2021546179 hasPrimaryLocation W20215461791 @default.
- W2021546179 hasRelatedWork W1983183335 @default.
- W2021546179 hasRelatedWork W2033980388 @default.
- W2021546179 hasRelatedWork W2060310066 @default.
- W2021546179 hasRelatedWork W2079358171 @default.
- W2021546179 hasRelatedWork W2084825203 @default.
- W2021546179 hasRelatedWork W2102585326 @default.
- W2021546179 hasRelatedWork W2312815020 @default.
- W2021546179 hasRelatedWork W2518576652 @default.
- W2021546179 hasRelatedWork W2587134180 @default.
- W2021546179 hasRelatedWork W2312757612 @default.
- W2021546179 hasVolume "79" @default.
- W2021546179 isParatext "false" @default.
- W2021546179 isRetracted "false" @default.
- W2021546179 magId "2021546179" @default.
- W2021546179 workType "article" @default.