Matches in SemOpenAlex for { <https://semopenalex.org/work/W2003299110> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2003299110 endingPage "4954" @default.
- W2003299110 startingPage "4948" @default.
- W2003299110 abstract "Lower lying rovibrational energy levels of the acetylene-Cl− anion complex are calculated using an ab initio potential energy surface (PES) computed at MP2/aug-cc-pVTZ level. The PES is characterized by a deep minimum in the linear configuration (De=3760 cm−1, Re=3.97 Å) and a purely repulsive interaction for a T-shaped configuration. Rovibrational calculations are performed on PESs that are adiabatically corrected for the influence of the local mode vibration of the intermediate proton (hydrogen-bonded C-H stretch mode). The adiabatic correction leads to an enhanced intermolecular interaction with a deepening of the potential well and shortening of the equilibrium intermolecular separation. These effects becomes more pronounced as additional quanta are added to the hydrogen-bonded νCH stretch mode. Band energies and rotational constants are calculated for states likely to be observable in spectroscopic searches. The predicted complexation-induced frequency shift for the acetylene ν3 vibration is −446 cm−1." @default.
- W2003299110 created "2016-06-24" @default.
- W2003299110 creator A5010154021 @default.
- W2003299110 creator A5041878036 @default.
- W2003299110 creator A5084403692 @default.
- W2003299110 date "2002-03-22" @default.
- W2003299110 modified "2023-09-29" @default.
- W2003299110 title "Potential energy surface and lower bound states of HCCH-Cl[sup −]" @default.
- W2003299110 cites W1552088950 @default.
- W2003299110 cites W1590333457 @default.
- W2003299110 cites W1599879140 @default.
- W2003299110 cites W1971063822 @default.
- W2003299110 cites W1982395848 @default.
- W2003299110 cites W1986297292 @default.
- W2003299110 cites W1989389552 @default.
- W2003299110 cites W1991953834 @default.
- W2003299110 cites W1992320249 @default.
- W2003299110 cites W2001846341 @default.
- W2003299110 cites W2004056625 @default.
- W2003299110 cites W2015446499 @default.
- W2003299110 cites W2017698226 @default.
- W2003299110 cites W2024816418 @default.
- W2003299110 cites W2026275170 @default.
- W2003299110 cites W2035792621 @default.
- W2003299110 cites W2040700499 @default.
- W2003299110 cites W2054548922 @default.
- W2003299110 cites W2075543797 @default.
- W2003299110 cites W2076598330 @default.
- W2003299110 cites W2084276247 @default.
- W2003299110 cites W2143117645 @default.
- W2003299110 cites W2148941593 @default.
- W2003299110 cites W2950693065 @default.
- W2003299110 doi "https://doi.org/10.1063/1.1449870" @default.
- W2003299110 hasPublicationYear "2002" @default.
- W2003299110 type Work @default.
- W2003299110 sameAs 2003299110 @default.
- W2003299110 citedByCount "9" @default.
- W2003299110 countsByYear W20032991102015 @default.
- W2003299110 crossrefType "journal-article" @default.
- W2003299110 hasAuthorship W2003299110A5010154021 @default.
- W2003299110 hasAuthorship W2003299110A5041878036 @default.
- W2003299110 hasAuthorship W2003299110A5084403692 @default.
- W2003299110 hasConcept C109663097 @default.
- W2003299110 hasConcept C121332964 @default.
- W2003299110 hasConcept C125277925 @default.
- W2003299110 hasConcept C166950319 @default.
- W2003299110 hasConcept C167812310 @default.
- W2003299110 hasConcept C178790620 @default.
- W2003299110 hasConcept C181500209 @default.
- W2003299110 hasConcept C183971685 @default.
- W2003299110 hasConcept C184779094 @default.
- W2003299110 hasConcept C185592680 @default.
- W2003299110 hasConcept C2777517455 @default.
- W2003299110 hasConcept C2781442258 @default.
- W2003299110 hasConcept C31100168 @default.
- W2003299110 hasConcept C32909587 @default.
- W2003299110 hasConcept C41999313 @default.
- W2003299110 hasConcept C84551667 @default.
- W2003299110 hasConcept C97355855 @default.
- W2003299110 hasConceptScore W2003299110C109663097 @default.
- W2003299110 hasConceptScore W2003299110C121332964 @default.
- W2003299110 hasConceptScore W2003299110C125277925 @default.
- W2003299110 hasConceptScore W2003299110C166950319 @default.
- W2003299110 hasConceptScore W2003299110C167812310 @default.
- W2003299110 hasConceptScore W2003299110C178790620 @default.
- W2003299110 hasConceptScore W2003299110C181500209 @default.
- W2003299110 hasConceptScore W2003299110C183971685 @default.
- W2003299110 hasConceptScore W2003299110C184779094 @default.
- W2003299110 hasConceptScore W2003299110C185592680 @default.
- W2003299110 hasConceptScore W2003299110C2777517455 @default.
- W2003299110 hasConceptScore W2003299110C2781442258 @default.
- W2003299110 hasConceptScore W2003299110C31100168 @default.
- W2003299110 hasConceptScore W2003299110C32909587 @default.
- W2003299110 hasConceptScore W2003299110C41999313 @default.
- W2003299110 hasConceptScore W2003299110C84551667 @default.
- W2003299110 hasConceptScore W2003299110C97355855 @default.
- W2003299110 hasIssue "12" @default.
- W2003299110 hasLocation W20032991101 @default.
- W2003299110 hasOpenAccess W2003299110 @default.
- W2003299110 hasPrimaryLocation W20032991101 @default.
- W2003299110 hasRelatedWork W1975462805 @default.
- W2003299110 hasRelatedWork W1989069646 @default.
- W2003299110 hasRelatedWork W1995076887 @default.
- W2003299110 hasRelatedWork W2061645861 @default.
- W2003299110 hasRelatedWork W2083683276 @default.
- W2003299110 hasRelatedWork W2084186222 @default.
- W2003299110 hasRelatedWork W2319366506 @default.
- W2003299110 hasRelatedWork W2528142457 @default.
- W2003299110 hasRelatedWork W2799489120 @default.
- W2003299110 hasRelatedWork W2997025229 @default.
- W2003299110 hasVolume "116" @default.
- W2003299110 isParatext "false" @default.
- W2003299110 isRetracted "false" @default.
- W2003299110 magId "2003299110" @default.
- W2003299110 workType "article" @default.