Matches in SemOpenAlex for { <https://semopenalex.org/work/W2077579385> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W2077579385 endingPage "3212" @default.
- W2077579385 startingPage "3205" @default.
- W2077579385 abstract "Ab initio calculations have been performed to investigate the structures and infrared spectra of the complexes FH:NH3, ClH:NH3, and BrH:NH3, and the effects of the presence of inert gas atoms on structures and spectra. Two-dimensional MP2/6-31+G(d,p) potential energy surfaces were constructed for the complexes XH:NH3, and model two-dimensional Schrödinger equations were solved for the proton stretching and dimer (heavy-atom) stretching modes. Although all complexes have equilibrium structures characterized by traditional hydrogen bonds, their infrared spectra differ significantly. In FH:NH3 both the ground (v=0) and first excited state for the proton stretching mode (v=1) are confined to the potential well describing the equilibrium structure. In this case the harmonic approximation is appropriate, and matrix effects are unimportant. In ClH:NH3 the v=1 proton stretching vibration accesses the more polar, proton-shared region of the potential surface. Here the harmonic treatment leads to a significant overestimation of the experimental proton-stretching frequency. Significant improvement results from an anharmonic treatment, which shows some coupling between proton and dimer modes. The presence of rare gas atoms preferentially stabilizes the proton-shared region of the surface, lowering the energy of the v=1 state. Further improvement results if the MP2/aug’-cc-pVDZ potential energy surface is used. In BrH:NH3 the proton-shared region of the potential surface is accessible in both v=0 and v=1 vibrational states, and an anharmonic treatment is required to obtain reasonable agreement with experiment. In BrH:NH3 proton stretching and dimer stretching modes are highly coupled, and rare gas atoms have structural and spectral effects." @default.
- W2077579385 created "2016-06-24" @default.
- W2077579385 creator A5014284136 @default.
- W2077579385 creator A5024620216 @default.
- W2077579385 date "1998-02-22" @default.
- W2077579385 modified "2023-10-18" @default.
- W2077579385 title "A comparative study of anharmonicity and matrix effects on the complexes XH:NH3, X=F, Cl, and Br" @default.
- W2077579385 cites W1968943197 @default.
- W2077579385 cites W1993077801 @default.
- W2077579385 cites W2000240980 @default.
- W2077579385 cites W2007633849 @default.
- W2077579385 cites W2046412723 @default.
- W2077579385 cites W2061488199 @default.
- W2077579385 cites W2069006374 @default.
- W2077579385 cites W2080618037 @default.
- W2077579385 cites W2088950174 @default.
- W2077579385 cites W2094642658 @default.
- W2077579385 cites W2132700181 @default.
- W2077579385 cites W2164318957 @default.
- W2077579385 cites W2951475245 @default.
- W2077579385 cites W4240035468 @default.
- W2077579385 doi "https://doi.org/10.1063/1.476370" @default.
- W2077579385 hasPublicationYear "1998" @default.
- W2077579385 type Work @default.
- W2077579385 sameAs 2077579385 @default.
- W2077579385 citedByCount "63" @default.
- W2077579385 countsByYear W20775793852012 @default.
- W2077579385 countsByYear W20775793852013 @default.
- W2077579385 countsByYear W20775793852014 @default.
- W2077579385 countsByYear W20775793852016 @default.
- W2077579385 crossrefType "journal-article" @default.
- W2077579385 hasAuthorship W2077579385A5014284136 @default.
- W2077579385 hasAuthorship W2077579385A5024620216 @default.
- W2077579385 hasConcept C112887158 @default.
- W2077579385 hasConcept C121332964 @default.
- W2077579385 hasConcept C125277925 @default.
- W2077579385 hasConcept C1276947 @default.
- W2077579385 hasConcept C147724859 @default.
- W2077579385 hasConcept C153642686 @default.
- W2077579385 hasConcept C178790620 @default.
- W2077579385 hasConcept C181500209 @default.
- W2077579385 hasConcept C183971685 @default.
- W2077579385 hasConcept C184779094 @default.
- W2077579385 hasConcept C185592680 @default.
- W2077579385 hasConcept C24123453 @default.
- W2077579385 hasConcept C26873012 @default.
- W2077579385 hasConcept C2777896788 @default.
- W2077579385 hasConcept C2779546866 @default.
- W2077579385 hasConcept C2781442258 @default.
- W2077579385 hasConcept C32909587 @default.
- W2077579385 hasConcept C41999313 @default.
- W2077579385 hasConcept C4839761 @default.
- W2077579385 hasConcept C54516573 @default.
- W2077579385 hasConcept C62520636 @default.
- W2077579385 hasConcept C69523127 @default.
- W2077579385 hasConcept C84551667 @default.
- W2077579385 hasConceptScore W2077579385C112887158 @default.
- W2077579385 hasConceptScore W2077579385C121332964 @default.
- W2077579385 hasConceptScore W2077579385C125277925 @default.
- W2077579385 hasConceptScore W2077579385C1276947 @default.
- W2077579385 hasConceptScore W2077579385C147724859 @default.
- W2077579385 hasConceptScore W2077579385C153642686 @default.
- W2077579385 hasConceptScore W2077579385C178790620 @default.
- W2077579385 hasConceptScore W2077579385C181500209 @default.
- W2077579385 hasConceptScore W2077579385C183971685 @default.
- W2077579385 hasConceptScore W2077579385C184779094 @default.
- W2077579385 hasConceptScore W2077579385C185592680 @default.
- W2077579385 hasConceptScore W2077579385C24123453 @default.
- W2077579385 hasConceptScore W2077579385C26873012 @default.
- W2077579385 hasConceptScore W2077579385C2777896788 @default.
- W2077579385 hasConceptScore W2077579385C2779546866 @default.
- W2077579385 hasConceptScore W2077579385C2781442258 @default.
- W2077579385 hasConceptScore W2077579385C32909587 @default.
- W2077579385 hasConceptScore W2077579385C41999313 @default.
- W2077579385 hasConceptScore W2077579385C4839761 @default.
- W2077579385 hasConceptScore W2077579385C54516573 @default.
- W2077579385 hasConceptScore W2077579385C62520636 @default.
- W2077579385 hasConceptScore W2077579385C69523127 @default.
- W2077579385 hasConceptScore W2077579385C84551667 @default.
- W2077579385 hasIssue "8" @default.
- W2077579385 hasLocation W20775793851 @default.
- W2077579385 hasOpenAccess W2077579385 @default.
- W2077579385 hasPrimaryLocation W20775793851 @default.
- W2077579385 hasRelatedWork W1583074465 @default.
- W2077579385 hasRelatedWork W1673073027 @default.
- W2077579385 hasRelatedWork W1995076887 @default.
- W2077579385 hasRelatedWork W2007879575 @default.
- W2077579385 hasRelatedWork W2035916996 @default.
- W2077579385 hasRelatedWork W2045963593 @default.
- W2077579385 hasRelatedWork W2080776847 @default.
- W2077579385 hasRelatedWork W2319366506 @default.
- W2077579385 hasRelatedWork W2329940740 @default.
- W2077579385 hasRelatedWork W2528142457 @default.
- W2077579385 hasVolume "108" @default.
- W2077579385 isParatext "false" @default.
- W2077579385 isRetracted "false" @default.
- W2077579385 magId "2077579385" @default.
- W2077579385 workType "article" @default.