Matches in SemOpenAlex for { <https://semopenalex.org/work/W2785803326> ?p ?o ?g. }
- W2785803326 abstract "One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy." @default.
- W2785803326 created "2018-02-23" @default.
- W2785803326 creator A5053400922 @default.
- W2785803326 creator A5083768160 @default.
- W2785803326 date "2018-02-12" @default.
- W2785803326 modified "2023-10-18" @default.
- W2785803326 title "Vibrational treatment of the formic acid double minimum case in valence coordinates" @default.
- W2785803326 cites W1974034659 @default.
- W2785803326 cites W1975092115 @default.
- W2785803326 cites W1980091893 @default.
- W2785803326 cites W1982130541 @default.
- W2785803326 cites W1987067390 @default.
- W2785803326 cites W1988996307 @default.
- W2785803326 cites W1993642945 @default.
- W2785803326 cites W1998126383 @default.
- W2785803326 cites W1998970054 @default.
- W2785803326 cites W2001821862 @default.
- W2785803326 cites W2020113503 @default.
- W2785803326 cites W2020737574 @default.
- W2785803326 cites W2024884425 @default.
- W2785803326 cites W2025632735 @default.
- W2785803326 cites W2026528629 @default.
- W2785803326 cites W2026595136 @default.
- W2785803326 cites W2027542429 @default.
- W2785803326 cites W2027862841 @default.
- W2785803326 cites W2030976617 @default.
- W2785803326 cites W2033994568 @default.
- W2785803326 cites W2034518355 @default.
- W2785803326 cites W2038573794 @default.
- W2785803326 cites W2039290199 @default.
- W2785803326 cites W2051374460 @default.
- W2785803326 cites W2053179071 @default.
- W2785803326 cites W2060337751 @default.
- W2785803326 cites W2061698235 @default.
- W2785803326 cites W2064519539 @default.
- W2785803326 cites W2069006374 @default.
- W2785803326 cites W2073197129 @default.
- W2785803326 cites W2107053834 @default.
- W2785803326 cites W2125410420 @default.
- W2785803326 cites W2141377246 @default.
- W2785803326 cites W2144540020 @default.
- W2785803326 cites W2148284063 @default.
- W2785803326 cites W2230728100 @default.
- W2785803326 cites W2301369246 @default.
- W2785803326 cites W2491218394 @default.
- W2785803326 cites W2552095588 @default.
- W2785803326 cites W2597185389 @default.
- W2785803326 cites W2768565525 @default.
- W2785803326 cites W3099527521 @default.
- W2785803326 cites W4254431583 @default.
- W2785803326 cites W79383899 @default.
- W2785803326 doi "https://doi.org/10.1063/1.5005989" @default.
- W2785803326 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29448799" @default.
- W2785803326 hasPublicationYear "2018" @default.
- W2785803326 type Work @default.
- W2785803326 sameAs 2785803326 @default.
- W2785803326 citedByCount "22" @default.
- W2785803326 countsByYear W27858033262018 @default.
- W2785803326 countsByYear W27858033262019 @default.
- W2785803326 countsByYear W27858033262020 @default.
- W2785803326 countsByYear W27858033262021 @default.
- W2785803326 countsByYear W27858033262022 @default.
- W2785803326 countsByYear W27858033262023 @default.
- W2785803326 crossrefType "journal-article" @default.
- W2785803326 hasAuthorship W2785803326A5053400922 @default.
- W2785803326 hasAuthorship W2785803326A5083768160 @default.
- W2785803326 hasConcept C121332964 @default.
- W2785803326 hasConcept C125277925 @default.
- W2785803326 hasConcept C128803854 @default.
- W2785803326 hasConcept C147597530 @default.
- W2785803326 hasConcept C158693339 @default.
- W2785803326 hasConcept C168900304 @default.
- W2785803326 hasConcept C178790620 @default.
- W2785803326 hasConcept C184779094 @default.
- W2785803326 hasConcept C185592680 @default.
- W2785803326 hasConcept C2781442258 @default.
- W2785803326 hasConcept C41999313 @default.
- W2785803326 hasConcept C53104380 @default.
- W2785803326 hasConcept C62520636 @default.
- W2785803326 hasConcept C69523127 @default.
- W2785803326 hasConcept C70050531 @default.
- W2785803326 hasConceptScore W2785803326C121332964 @default.
- W2785803326 hasConceptScore W2785803326C125277925 @default.
- W2785803326 hasConceptScore W2785803326C128803854 @default.
- W2785803326 hasConceptScore W2785803326C147597530 @default.
- W2785803326 hasConceptScore W2785803326C158693339 @default.
- W2785803326 hasConceptScore W2785803326C168900304 @default.
- W2785803326 hasConceptScore W2785803326C178790620 @default.
- W2785803326 hasConceptScore W2785803326C184779094 @default.
- W2785803326 hasConceptScore W2785803326C185592680 @default.
- W2785803326 hasConceptScore W2785803326C2781442258 @default.
- W2785803326 hasConceptScore W2785803326C41999313 @default.
- W2785803326 hasConceptScore W2785803326C53104380 @default.
- W2785803326 hasConceptScore W2785803326C62520636 @default.
- W2785803326 hasConceptScore W2785803326C69523127 @default.
- W2785803326 hasConceptScore W2785803326C70050531 @default.
- W2785803326 hasIssue "6" @default.
- W2785803326 hasLocation W27858033261 @default.
- W2785803326 hasLocation W27858033262 @default.
- W2785803326 hasLocation W27858033263 @default.