Matches in SemOpenAlex for { <https://semopenalex.org/work/W2006197906> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2006197906 abstract "Abstract The nine-valence-electron HAlN and HNAl radicals have been studied for the first time by large-scale theoretical calculations using CASSCF and CASPT2 methods in conjunction with the contracted atomic natural orbital (ANO) basis sets. The ground and lowest excited states of HAlN and HNAl were investigated. The possible unimolecular conversions between the low-lying states of HAlN and HNAl were discussed. The calculated results indicated that the ground-state HAlN is linear, while the ground-state HNAl is bent, which is in contradiction to Walsh’s rules predicting linear structures for the HXY systems containing 10 or less valence electrons." @default.
- W2006197906 created "2016-06-24" @default.
- W2006197906 creator A5001434589 @default.
- W2006197906 creator A5016737520 @default.
- W2006197906 creator A5037816258 @default.
- W2006197906 creator A5072036068 @default.
- W2006197906 date "2012-11-01" @default.
- W2006197906 modified "2023-09-27" @default.
- W2006197906 title "CASPT2 study on HAlN and HNAl radicals" @default.
- W2006197906 cites W1994240164 @default.
- W2006197906 cites W1997641598 @default.
- W2006197906 cites W2010362605 @default.
- W2006197906 cites W2012778107 @default.
- W2006197906 cites W2013768002 @default.
- W2006197906 cites W2019204532 @default.
- W2006197906 cites W2023271753 @default.
- W2006197906 cites W2031324175 @default.
- W2006197906 cites W2051136857 @default.
- W2006197906 cites W2066304827 @default.
- W2006197906 cites W2069006374 @default.
- W2006197906 cites W2078177861 @default.
- W2006197906 cites W2081650498 @default.
- W2006197906 cites W2100113961 @default.
- W2006197906 cites W2143981217 @default.
- W2006197906 doi "https://doi.org/10.1016/j.comptc.2012.08.025" @default.
- W2006197906 hasPublicationYear "2012" @default.
- W2006197906 type Work @default.
- W2006197906 sameAs 2006197906 @default.
- W2006197906 citedByCount "0" @default.
- W2006197906 crossrefType "journal-article" @default.
- W2006197906 hasAuthorship W2006197906A5001434589 @default.
- W2006197906 hasAuthorship W2006197906A5016737520 @default.
- W2006197906 hasAuthorship W2006197906A5037816258 @default.
- W2006197906 hasAuthorship W2006197906A5072036068 @default.
- W2006197906 hasConcept C121332964 @default.
- W2006197906 hasConcept C138211643 @default.
- W2006197906 hasConcept C139066938 @default.
- W2006197906 hasConcept C139358910 @default.
- W2006197906 hasConcept C147120987 @default.
- W2006197906 hasConcept C147597530 @default.
- W2006197906 hasConcept C168900304 @default.
- W2006197906 hasConcept C178429038 @default.
- W2006197906 hasConcept C178790620 @default.
- W2006197906 hasConcept C181500209 @default.
- W2006197906 hasConcept C184779094 @default.
- W2006197906 hasConcept C185592680 @default.
- W2006197906 hasConcept C32909587 @default.
- W2006197906 hasConcept C38649801 @default.
- W2006197906 hasConcept C62520636 @default.
- W2006197906 hasConcept C69523127 @default.
- W2006197906 hasConceptScore W2006197906C121332964 @default.
- W2006197906 hasConceptScore W2006197906C138211643 @default.
- W2006197906 hasConceptScore W2006197906C139066938 @default.
- W2006197906 hasConceptScore W2006197906C139358910 @default.
- W2006197906 hasConceptScore W2006197906C147120987 @default.
- W2006197906 hasConceptScore W2006197906C147597530 @default.
- W2006197906 hasConceptScore W2006197906C168900304 @default.
- W2006197906 hasConceptScore W2006197906C178429038 @default.
- W2006197906 hasConceptScore W2006197906C178790620 @default.
- W2006197906 hasConceptScore W2006197906C181500209 @default.
- W2006197906 hasConceptScore W2006197906C184779094 @default.
- W2006197906 hasConceptScore W2006197906C185592680 @default.
- W2006197906 hasConceptScore W2006197906C32909587 @default.
- W2006197906 hasConceptScore W2006197906C38649801 @default.
- W2006197906 hasConceptScore W2006197906C62520636 @default.
- W2006197906 hasConceptScore W2006197906C69523127 @default.
- W2006197906 hasLocation W20061979061 @default.
- W2006197906 hasOpenAccess W2006197906 @default.
- W2006197906 hasPrimaryLocation W20061979061 @default.
- W2006197906 hasRelatedWork W1499443070 @default.
- W2006197906 hasRelatedWork W1994008092 @default.
- W2006197906 hasRelatedWork W2004136906 @default.
- W2006197906 hasRelatedWork W2019939778 @default.
- W2006197906 hasRelatedWork W2026844487 @default.
- W2006197906 hasRelatedWork W2037230503 @default.
- W2006197906 hasRelatedWork W2052441644 @default.
- W2006197906 hasRelatedWork W2094722615 @default.
- W2006197906 hasRelatedWork W2107151994 @default.
- W2006197906 hasRelatedWork W2314756558 @default.
- W2006197906 hasRelatedWork W2318654643 @default.
- W2006197906 hasRelatedWork W2333287034 @default.
- W2006197906 hasRelatedWork W2335499186 @default.
- W2006197906 hasRelatedWork W2463121512 @default.
- W2006197906 hasRelatedWork W2738114448 @default.
- W2006197906 hasRelatedWork W2750144796 @default.
- W2006197906 hasRelatedWork W2895550959 @default.
- W2006197906 hasRelatedWork W2951687444 @default.
- W2006197906 hasRelatedWork W3098849918 @default.
- W2006197906 hasRelatedWork W3111103410 @default.
- W2006197906 isParatext "false" @default.
- W2006197906 isRetracted "false" @default.
- W2006197906 magId "2006197906" @default.
- W2006197906 workType "article" @default.