Matches in SemOpenAlex for { <https://semopenalex.org/work/W1971661511> ?p ?o ?g. }
- W1971661511 endingPage "5803" @default.
- W1971661511 startingPage "5791" @default.
- W1971661511 abstract "A new method of Franck–Condon (FC) factor calculation for nonlinear polyatomics, which includes anharmonicity and Duschinsky rotation, is reported. Watson’s Hamiltonian is employed in this method with multidimensional ab initio potential energy functions. The anharmonic vibrational wave functions are expressed as linear combinations of the products of harmonic oscillator functions. The Duschinsky effect, which arises from the rotation of the normal modes of the two electronic states involved in the electronic transition, is formulated in Cartesian coordinates, as was done previously in an earlier harmonic FC model. This new anharmonic FC method was applied to the simulation of the bands in the He I photoelectron (PE) spectrum of ClO2. For the first band, the harmonic FC model was shown to be inadequate but the anharmonic FC simulation gave a much-improved agreement with the observed spectrum. The experimentally derived geometry of the X̃ 1A1 state of ClO2+ was obtained, for the first time, via the iterative FC analysis procedure {R(Cl–O)=1.414±0.002 Å, ∠O–Cl–O=121.8±0.1°}. The heavily overlapped second PE band of ClO2, corresponding to ionization to five cationic states, was simulated using the anharmonic FC code. The main vibrational features observed in the experimental spectrum were adequately accounted for in the simulated spectrum. The spectral simulation reported here supports one of the two sets of published assignments for this band, which was based on multireference configuration interaction (MRCI) calculations. In addition, with the aid of the simulated envelopes, a set of adiabatic (and vertical) ionization energies to all five cationic states involved in this PE band, more reliable than previously reported, has been derived. This led also to a reanalysis of the photoabsorption spectrum of ClO2." @default.
- W1971661511 created "2016-06-24" @default.
- W1971661511 creator A5001581344 @default.
- W1971661511 creator A5012035935 @default.
- W1971661511 creator A5035395794 @default.
- W1971661511 creator A5061702184 @default.
- W1971661511 creator A5065415277 @default.
- W1971661511 date "2000-10-08" @default.
- W1971661511 modified "2023-09-30" @default.
- W1971661511 title "A new method of calculation of Franck–Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of ClO2" @default.
- W1971661511 cites W1629332623 @default.
- W1971661511 cites W1647086023 @default.
- W1971661511 cites W1965026989 @default.
- W1971661511 cites W1969981967 @default.
- W1971661511 cites W1972339605 @default.
- W1971661511 cites W1975703681 @default.
- W1971661511 cites W1977515149 @default.
- W1971661511 cites W1981833860 @default.
- W1971661511 cites W1985020534 @default.
- W1971661511 cites W1993870530 @default.
- W1971661511 cites W1998916570 @default.
- W1971661511 cites W2006869700 @default.
- W1971661511 cites W2013008589 @default.
- W1971661511 cites W2016111698 @default.
- W1971661511 cites W2017134237 @default.
- W1971661511 cites W2020850310 @default.
- W1971661511 cites W2029208323 @default.
- W1971661511 cites W2029246010 @default.
- W1971661511 cites W2032360408 @default.
- W1971661511 cites W2039169147 @default.
- W1971661511 cites W2042386394 @default.
- W1971661511 cites W2043111583 @default.
- W1971661511 cites W2050133878 @default.
- W1971661511 cites W2050751760 @default.
- W1971661511 cites W2052446434 @default.
- W1971661511 cites W2062669741 @default.
- W1971661511 cites W2063812205 @default.
- W1971661511 cites W2064664708 @default.
- W1971661511 cites W2064709291 @default.
- W1971661511 cites W2066539100 @default.
- W1971661511 cites W2068715820 @default.
- W1971661511 cites W2069006374 @default.
- W1971661511 cites W2070089774 @default.
- W1971661511 cites W2070976512 @default.
- W1971661511 cites W2070988123 @default.
- W1971661511 cites W2073996926 @default.
- W1971661511 cites W2076875212 @default.
- W1971661511 cites W2078057073 @default.
- W1971661511 cites W2081401819 @default.
- W1971661511 cites W2252860036 @default.
- W1971661511 cites W2327344339 @default.
- W1971661511 cites W2332804101 @default.
- W1971661511 cites W4240035468 @default.
- W1971661511 doi "https://doi.org/10.1063/1.1290124" @default.
- W1971661511 hasPublicationYear "2000" @default.
- W1971661511 type Work @default.
- W1971661511 sameAs 1971661511 @default.
- W1971661511 citedByCount "100" @default.
- W1971661511 countsByYear W19716615112012 @default.
- W1971661511 countsByYear W19716615112013 @default.
- W1971661511 countsByYear W19716615112014 @default.
- W1971661511 countsByYear W19716615112015 @default.
- W1971661511 countsByYear W19716615112016 @default.
- W1971661511 countsByYear W19716615112017 @default.
- W1971661511 countsByYear W19716615112018 @default.
- W1971661511 countsByYear W19716615112019 @default.
- W1971661511 countsByYear W19716615112020 @default.
- W1971661511 countsByYear W19716615112021 @default.
- W1971661511 countsByYear W19716615112022 @default.
- W1971661511 countsByYear W19716615112023 @default.
- W1971661511 crossrefType "journal-article" @default.
- W1971661511 hasAuthorship W1971661511A5001581344 @default.
- W1971661511 hasAuthorship W1971661511A5012035935 @default.
- W1971661511 hasAuthorship W1971661511A5035395794 @default.
- W1971661511 hasAuthorship W1971661511A5061702184 @default.
- W1971661511 hasAuthorship W1971661511A5065415277 @default.
- W1971661511 hasBestOaLocation W19716615112 @default.
- W1971661511 hasConcept C121332964 @default.
- W1971661511 hasConcept C126255220 @default.
- W1971661511 hasConcept C130787639 @default.
- W1971661511 hasConcept C145148216 @default.
- W1971661511 hasConcept C147192597 @default.
- W1971661511 hasConcept C147597530 @default.
- W1971661511 hasConcept C147724859 @default.
- W1971661511 hasConcept C184779094 @default.
- W1971661511 hasConcept C185592680 @default.
- W1971661511 hasConcept C198291218 @default.
- W1971661511 hasConcept C2781442258 @default.
- W1971661511 hasConcept C33923547 @default.
- W1971661511 hasConcept C62520636 @default.
- W1971661511 hasConcept C84551667 @default.
- W1971661511 hasConceptScore W1971661511C121332964 @default.
- W1971661511 hasConceptScore W1971661511C126255220 @default.
- W1971661511 hasConceptScore W1971661511C130787639 @default.
- W1971661511 hasConceptScore W1971661511C145148216 @default.
- W1971661511 hasConceptScore W1971661511C147192597 @default.
- W1971661511 hasConceptScore W1971661511C147597530 @default.
- W1971661511 hasConceptScore W1971661511C147724859 @default.