Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012040983> ?p ?o ?g. }
- W2012040983 endingPage "140" @default.
- W2012040983 startingPage "129" @default.
- W2012040983 abstract "We report large-scale electronic structure calculations for fulminic acid, HCNO, isocyanic acid, HNCO, and cyanic acid, HOCN, in their ground electronic states. The coupled cluster CCSD(T) method including all single and double excitations and a perturbative term for connected triple substitutions is used in conjunction with large correlation consistent polarized valence basis sets of the form cc-pVXZ (X = 2–6) and cc-pCVXZ (X = 2–5). Our results show the importance of including all electrons in the correlation treatment to obtain a converged molecular structure for the extremely floppy HCNO molecule and the correct energetics of the three isomers. All-electron correlation calculations and frozen core calculations with very large basis sets clearly converge towards a linear electronic minimum for HCNO surrounded by a very large flat region of the potential energy surface for hydrogen bending motions. For each of the three isomers we have computed the barrier to linearity along the respective minimum energy path and several spectroscopic parameters and equilibrium rotational constants." @default.
- W2012040983 created "2016-06-24" @default.
- W2012040983 creator A5007601693 @default.
- W2012040983 creator A5072247785 @default.
- W2012040983 date "2008-01-01" @default.
- W2012040983 modified "2023-10-01" @default.
- W2012040983 title "Equilibrium structure and energetics of CHNO isomers: Steps towards ab initio rovibrational spectra of quasi-linear molecules" @default.
- W2012040983 cites W1506006753 @default.
- W2012040983 cites W1575990399 @default.
- W2012040983 cites W1964571452 @default.
- W2012040983 cites W1967670521 @default.
- W2012040983 cites W1972188443 @default.
- W2012040983 cites W1972889590 @default.
- W2012040983 cites W1979600940 @default.
- W2012040983 cites W1983284667 @default.
- W2012040983 cites W1987160885 @default.
- W2012040983 cites W1992024123 @default.
- W2012040983 cites W1994917514 @default.
- W2012040983 cites W1997662998 @default.
- W2012040983 cites W1998752585 @default.
- W2012040983 cites W1999606529 @default.
- W2012040983 cites W2010496927 @default.
- W2012040983 cites W2012468823 @default.
- W2012040983 cites W2019379737 @default.
- W2012040983 cites W2024357188 @default.
- W2012040983 cites W2026503923 @default.
- W2012040983 cites W2026586009 @default.
- W2012040983 cites W2032093466 @default.
- W2012040983 cites W2042214320 @default.
- W2012040983 cites W2046219521 @default.
- W2012040983 cites W2048488504 @default.
- W2012040983 cites W2051667107 @default.
- W2012040983 cites W2053999605 @default.
- W2012040983 cites W2054740110 @default.
- W2012040983 cites W2062368849 @default.
- W2012040983 cites W2062606596 @default.
- W2012040983 cites W2066482198 @default.
- W2012040983 cites W2069006374 @default.
- W2012040983 cites W2073538896 @default.
- W2012040983 cites W2080922008 @default.
- W2012040983 cites W2087798044 @default.
- W2012040983 cites W2088300779 @default.
- W2012040983 cites W2088669815 @default.
- W2012040983 cites W2089404732 @default.
- W2012040983 cites W2091825943 @default.
- W2012040983 cites W2094245791 @default.
- W2012040983 cites W2095733121 @default.
- W2012040983 cites W2135499355 @default.
- W2012040983 doi "https://doi.org/10.1016/j.chemphys.2007.06.033" @default.
- W2012040983 hasPublicationYear "2008" @default.
- W2012040983 type Work @default.
- W2012040983 sameAs 2012040983 @default.
- W2012040983 citedByCount "30" @default.
- W2012040983 countsByYear W20120409832013 @default.
- W2012040983 countsByYear W20120409832015 @default.
- W2012040983 countsByYear W20120409832016 @default.
- W2012040983 countsByYear W20120409832017 @default.
- W2012040983 countsByYear W20120409832018 @default.
- W2012040983 countsByYear W20120409832021 @default.
- W2012040983 countsByYear W20120409832022 @default.
- W2012040983 countsByYear W20120409832023 @default.
- W2012040983 crossrefType "journal-article" @default.
- W2012040983 hasAuthorship W2012040983A5007601693 @default.
- W2012040983 hasAuthorship W2012040983A5072247785 @default.
- W2012040983 hasBestOaLocation W20120409832 @default.
- W2012040983 hasConcept C121332964 @default.
- W2012040983 hasConcept C125277925 @default.
- W2012040983 hasConcept C147597530 @default.
- W2012040983 hasConcept C167812310 @default.
- W2012040983 hasConcept C168900304 @default.
- W2012040983 hasConcept C178790620 @default.
- W2012040983 hasConcept C183971685 @default.
- W2012040983 hasConcept C184779094 @default.
- W2012040983 hasConcept C185592680 @default.
- W2012040983 hasConcept C19637589 @default.
- W2012040983 hasConcept C2776036401 @default.
- W2012040983 hasConcept C2781442258 @default.
- W2012040983 hasConcept C32909587 @default.
- W2012040983 hasConcept C35052450 @default.
- W2012040983 hasConcept C41999313 @default.
- W2012040983 hasConcept C86025842 @default.
- W2012040983 hasConceptScore W2012040983C121332964 @default.
- W2012040983 hasConceptScore W2012040983C125277925 @default.
- W2012040983 hasConceptScore W2012040983C147597530 @default.
- W2012040983 hasConceptScore W2012040983C167812310 @default.
- W2012040983 hasConceptScore W2012040983C168900304 @default.
- W2012040983 hasConceptScore W2012040983C178790620 @default.
- W2012040983 hasConceptScore W2012040983C183971685 @default.
- W2012040983 hasConceptScore W2012040983C184779094 @default.
- W2012040983 hasConceptScore W2012040983C185592680 @default.
- W2012040983 hasConceptScore W2012040983C19637589 @default.
- W2012040983 hasConceptScore W2012040983C2776036401 @default.
- W2012040983 hasConceptScore W2012040983C2781442258 @default.
- W2012040983 hasConceptScore W2012040983C32909587 @default.
- W2012040983 hasConceptScore W2012040983C35052450 @default.
- W2012040983 hasConceptScore W2012040983C41999313 @default.
- W2012040983 hasConceptScore W2012040983C86025842 @default.
- W2012040983 hasIssue "2-3" @default.