Matches in SemOpenAlex for { <https://semopenalex.org/work/W2550120103> ?p ?o ?g. }
- W2550120103 endingPage "9464" @default.
- W2550120103 startingPage "9458" @default.
- W2550120103 abstract "The multiconfiguration time-dependent Hartree (MCTDH) method using a six-dimensional Hamiltonian that includes all rotational and vibrational degrees of freedom and an ab initio potential energy surface was employed to calculate the rovibronic states of the HeBr2 van der Waals complex. All rotational states of energies within 7 cm -1 with respect to the energy of the linear ground state were calculated without restriction of the total angular momentum. In total, we obtained 500 and 320 rotationally excited states of the ground vibrational T-shaped and linear isomers of the HeBr2, respectively, and compared them with those predicted by the rigid rotor model. A thermodynamic model was then introduced to determine the relative stability of the two conformers as a function of the temperature. On the basis of the present results, the linear conformers were found to be energetically more stable than the T-shaped ones by 1.14 cm-1 at T = 0 K, whereas conversion from linear to T-shaped complexes was observed at temperatures above 2.87 K." @default.
- W2550120103 created "2016-11-30" @default.
- W2550120103 creator A5010429252 @default.
- W2550120103 creator A5043121493 @default.
- W2550120103 creator A5043561078 @default.
- W2550120103 date "2016-11-16" @default.
- W2550120103 modified "2023-10-16" @default.
- W2550120103 title "Temperature Dependence of HeBr<sub>2</sub> Isomers’ Stability through Rovibrational Multiconfiguration Time-Dependent Hartree Calculations" @default.
- W2550120103 cites W1559478464 @default.
- W2550120103 cites W1970600990 @default.
- W2550120103 cites W1973167248 @default.
- W2550120103 cites W1976198767 @default.
- W2550120103 cites W1979364624 @default.
- W2550120103 cites W1988082638 @default.
- W2550120103 cites W1988996307 @default.
- W2550120103 cites W2001159755 @default.
- W2550120103 cites W2004774217 @default.
- W2550120103 cites W2005663359 @default.
- W2550120103 cites W2007325314 @default.
- W2550120103 cites W2023197402 @default.
- W2550120103 cites W2027710445 @default.
- W2550120103 cites W2027862841 @default.
- W2550120103 cites W2034146997 @default.
- W2550120103 cites W2036329082 @default.
- W2550120103 cites W2047279772 @default.
- W2550120103 cites W2053887024 @default.
- W2550120103 cites W2061958401 @default.
- W2550120103 cites W2068029713 @default.
- W2550120103 cites W2069480637 @default.
- W2550120103 cites W2074361599 @default.
- W2550120103 cites W2086801764 @default.
- W2550120103 cites W2091685267 @default.
- W2550120103 cites W2105623122 @default.
- W2550120103 cites W2106646310 @default.
- W2550120103 cites W2125410420 @default.
- W2550120103 cites W2133171399 @default.
- W2550120103 cites W2136523255 @default.
- W2550120103 cites W2147152672 @default.
- W2550120103 cites W2316886283 @default.
- W2550120103 cites W2417616902 @default.
- W2550120103 cites W2085764388 @default.
- W2550120103 cites W2093870800 @default.
- W2550120103 doi "https://doi.org/10.1021/acs.jpca.6b09107" @default.
- W2550120103 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27802030" @default.
- W2550120103 hasPublicationYear "2016" @default.
- W2550120103 type Work @default.
- W2550120103 sameAs 2550120103 @default.
- W2550120103 citedByCount "8" @default.
- W2550120103 countsByYear W25501201032017 @default.
- W2550120103 countsByYear W25501201032018 @default.
- W2550120103 countsByYear W25501201032019 @default.
- W2550120103 countsByYear W25501201032021 @default.
- W2550120103 crossrefType "journal-article" @default.
- W2550120103 hasAuthorship W2550120103A5010429252 @default.
- W2550120103 hasAuthorship W2550120103A5043121493 @default.
- W2550120103 hasAuthorship W2550120103A5043561078 @default.
- W2550120103 hasBestOaLocation W25501201032 @default.
- W2550120103 hasConcept C121332964 @default.
- W2550120103 hasConcept C126061179 @default.
- W2550120103 hasConcept C126255220 @default.
- W2550120103 hasConcept C130787639 @default.
- W2550120103 hasConcept C145196801 @default.
- W2550120103 hasConcept C155675718 @default.
- W2550120103 hasConcept C167812310 @default.
- W2550120103 hasConcept C17281054 @default.
- W2550120103 hasConcept C178790620 @default.
- W2550120103 hasConcept C181500209 @default.
- W2550120103 hasConcept C184779094 @default.
- W2550120103 hasConcept C185592680 @default.
- W2550120103 hasConcept C18705241 @default.
- W2550120103 hasConcept C205463323 @default.
- W2550120103 hasConcept C2781442258 @default.
- W2550120103 hasConcept C32909587 @default.
- W2550120103 hasConcept C33923547 @default.
- W2550120103 hasConcept C45193367 @default.
- W2550120103 hasConcept C56006197 @default.
- W2550120103 hasConcept C62520636 @default.
- W2550120103 hasConcept C69523127 @default.
- W2550120103 hasConceptScore W2550120103C121332964 @default.
- W2550120103 hasConceptScore W2550120103C126061179 @default.
- W2550120103 hasConceptScore W2550120103C126255220 @default.
- W2550120103 hasConceptScore W2550120103C130787639 @default.
- W2550120103 hasConceptScore W2550120103C145196801 @default.
- W2550120103 hasConceptScore W2550120103C155675718 @default.
- W2550120103 hasConceptScore W2550120103C167812310 @default.
- W2550120103 hasConceptScore W2550120103C17281054 @default.
- W2550120103 hasConceptScore W2550120103C178790620 @default.
- W2550120103 hasConceptScore W2550120103C181500209 @default.
- W2550120103 hasConceptScore W2550120103C184779094 @default.
- W2550120103 hasConceptScore W2550120103C185592680 @default.
- W2550120103 hasConceptScore W2550120103C18705241 @default.
- W2550120103 hasConceptScore W2550120103C205463323 @default.
- W2550120103 hasConceptScore W2550120103C2781442258 @default.
- W2550120103 hasConceptScore W2550120103C32909587 @default.
- W2550120103 hasConceptScore W2550120103C33923547 @default.
- W2550120103 hasConceptScore W2550120103C45193367 @default.
- W2550120103 hasConceptScore W2550120103C56006197 @default.
- W2550120103 hasConceptScore W2550120103C62520636 @default.