Matches in SemOpenAlex for { <https://semopenalex.org/work/W762728330> ?p ?o ?g. }
Showing items 1 to 87 of
87
with 100 items per page.
- W762728330 endingPage "1006" @default.
- W762728330 startingPage "1001" @default.
- W762728330 abstract "Two possible structure of Mo8O26^4- were optimized using the Polak-Ribiere method of Molecular Mechanics Optimization and the termination condition is RMS(Root-mean-square)gradient of 0.42kJ/mol.Based on the calculations of the molecular dynamics.Lengevin dynamics and Monte Carlo dynamics simulation,the structure models of Mo8O26^4- with the lowest energy were acquired respectively according to the energy of the systems calculated using the ZIDO/1 and PM3 methods.The total energy,energies of some frontier molecular orbitals and atomic charges of Mo8O26^4- were computed at the HF/3-21G and HF/STO-3G levels.The calculation results show that the contortion of the structure with eight MoO6 is smaller than that of the structure with six MoO6 and two MoO4.The total energies of the two structures are nearly equal because the contortion of the structure with six MoO6 and two MoO4 would make the exclusion force decreased." @default.
- W762728330 created "2016-06-24" @default.
- W762728330 creator A5025758759 @default.
- W762728330 creator A5072787315 @default.
- W762728330 date "2002-01-01" @default.
- W762728330 modified "2023-09-23" @default.
- W762728330 title "Quantum chemical calculations on structure of Mo8O26^4-" @default.
- W762728330 hasPublicationYear "2002" @default.
- W762728330 type Work @default.
- W762728330 sameAs 762728330 @default.
- W762728330 citedByCount "0" @default.
- W762728330 crossrefType "journal-article" @default.
- W762728330 hasAuthorship W762728330A5025758759 @default.
- W762728330 hasAuthorship W762728330A5072787315 @default.
- W762728330 hasConcept C105795698 @default.
- W762728330 hasConcept C107551265 @default.
- W762728330 hasConcept C121332964 @default.
- W762728330 hasConcept C121864883 @default.
- W762728330 hasConcept C139358910 @default.
- W762728330 hasConcept C147120987 @default.
- W762728330 hasConcept C147597530 @default.
- W762728330 hasConcept C15744967 @default.
- W762728330 hasConcept C185592680 @default.
- W762728330 hasConcept C186370098 @default.
- W762728330 hasConcept C189394030 @default.
- W762728330 hasConcept C192562407 @default.
- W762728330 hasConcept C19499675 @default.
- W762728330 hasConcept C2991951333 @default.
- W762728330 hasConcept C3020065929 @default.
- W762728330 hasConcept C32909587 @default.
- W762728330 hasConcept C33923547 @default.
- W762728330 hasConcept C41999313 @default.
- W762728330 hasConcept C542102704 @default.
- W762728330 hasConcept C59593255 @default.
- W762728330 hasConcept C62520636 @default.
- W762728330 hasConceptScore W762728330C105795698 @default.
- W762728330 hasConceptScore W762728330C107551265 @default.
- W762728330 hasConceptScore W762728330C121332964 @default.
- W762728330 hasConceptScore W762728330C121864883 @default.
- W762728330 hasConceptScore W762728330C139358910 @default.
- W762728330 hasConceptScore W762728330C147120987 @default.
- W762728330 hasConceptScore W762728330C147597530 @default.
- W762728330 hasConceptScore W762728330C15744967 @default.
- W762728330 hasConceptScore W762728330C185592680 @default.
- W762728330 hasConceptScore W762728330C186370098 @default.
- W762728330 hasConceptScore W762728330C189394030 @default.
- W762728330 hasConceptScore W762728330C192562407 @default.
- W762728330 hasConceptScore W762728330C19499675 @default.
- W762728330 hasConceptScore W762728330C2991951333 @default.
- W762728330 hasConceptScore W762728330C3020065929 @default.
- W762728330 hasConceptScore W762728330C32909587 @default.
- W762728330 hasConceptScore W762728330C33923547 @default.
- W762728330 hasConceptScore W762728330C41999313 @default.
- W762728330 hasConceptScore W762728330C542102704 @default.
- W762728330 hasConceptScore W762728330C59593255 @default.
- W762728330 hasConceptScore W762728330C62520636 @default.
- W762728330 hasIssue "5" @default.
- W762728330 hasLocation W7627283301 @default.
- W762728330 hasOpenAccess W762728330 @default.
- W762728330 hasPrimaryLocation W7627283301 @default.
- W762728330 hasRelatedWork W1969777912 @default.
- W762728330 hasRelatedWork W1970416816 @default.
- W762728330 hasRelatedWork W1971110467 @default.
- W762728330 hasRelatedWork W1988532152 @default.
- W762728330 hasRelatedWork W2001374240 @default.
- W762728330 hasRelatedWork W2017228680 @default.
- W762728330 hasRelatedWork W2018647636 @default.
- W762728330 hasRelatedWork W2030508455 @default.
- W762728330 hasRelatedWork W2045191252 @default.
- W762728330 hasRelatedWork W2054248273 @default.
- W762728330 hasRelatedWork W2058381662 @default.
- W762728330 hasRelatedWork W2076543093 @default.
- W762728330 hasRelatedWork W2087853135 @default.
- W762728330 hasRelatedWork W2093534098 @default.
- W762728330 hasRelatedWork W2111477243 @default.
- W762728330 hasRelatedWork W2154855810 @default.
- W762728330 hasRelatedWork W2281527394 @default.
- W762728330 hasRelatedWork W267164086 @default.
- W762728330 hasRelatedWork W3105721222 @default.
- W762728330 hasRelatedWork W1991709870 @default.
- W762728330 hasVolume "12" @default.
- W762728330 isParatext "false" @default.
- W762728330 isRetracted "false" @default.
- W762728330 magId "762728330" @default.
- W762728330 workType "article" @default.