FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2080964861> ?p ?o ?g. }

• W2080964861 endingPage "238" @default.
• W2080964861 startingPage "227" @default.
• W2080964861 abstract "A series of detailed density functional calculations on hydrogen-bonded gas-phase adducts of the FH molecule for which both experiments and calculations based on traditional approaches were available have been carried out. The adducts were: (FH)2, FH/CO and FH/NH3. The adopted methods were: SCF, MP2, S-VWN, B-LYP, B-P86 and B3-LYP. Basis sets were: 6-31G(d,p), 6-31+G(d,p), 6-311++G(d,p), 6-311+G(2d,2p), 6-311+G(3df,2pd), DZ(d,p), cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ. Computed properties were: geometries, harmonic vibrations, binding energies and intensity of the F–H stretching mode of the donor. A detailed analysis of the anharmonicity associated with the F–H stretching mode was also carried out by numerically solving the nuclear Schrödinger equation associated with the F–H mode for both the FH/NH3 and FH/CO cases. Comparison with previous studies as well as with available experimental data shows that heats of formation computed with the gradient corrected DF methods are as accurate as MP2 or better, when a basis set of at least triple-zeta valence quality with a double set of polarization functions is chosen. All functionals are able to give the correct order of stability for the FH/CO adduct, i.e. the carbon-bound structure as the more stable one, in agreement with MP2 studies. The Pople basis set 6-311+G(2d,2p) appears as good as the correlation-consistent basis set proposed by Dunning, namely aug-cc-pVDZ. Some care should be taken when adopting the 6-31G(d,p) basis set, as for instance in the case of (FH)2 where spurious interactions stabilize cyclic structures with respect to open ones. All DF methods overestimate the shifts in the F–H stretching mode due to the hydrogen-bond interaction, calculated at the harmonic level, and no improvement is brought about by anharmonicity. The increase in the infrared intensity of the FH donor molecule is correctly accounted for. DF methods based on local electron density overestimate both the binding energies and the shifts in the F–H stretching mode showing their unrealiability for studying hydrogen-bonding interactions." @default.
• W2080964861 created "2016-06-24" @default.
• W2080964861 creator A5025656285 @default.
• W2080964861 creator A5031384734 @default.
• W2080964861 creator A5053734699 @default.
• W2080964861 date "1997-12-01" @default.
• W2080964861 modified "2023-09-25" @default.
• W2080964861 title "Density functional study of hydrogen-bonded systems: Energetic and vibrational features of some gas-phase adducts of hydrogen fluoride" @default.
• W2080964861 cites W1965193069 @default.
• W2080964861 cites W1968353696 @default.
• W2080964861 cites W1968975402 @default.
• W2080964861 cites W1971063822 @default.
• W2080964861 cites W1976863147 @default.
• W2080964861 cites W1978753782 @default.
• W2080964861 cites W1979949205 @default.
• W2080964861 cites W1982164663 @default.
• W2080964861 cites W1983348565 @default.
• W2080964861 cites W1984614201 @default.
• W2080964861 cites W1985644977 @default.
• W2080964861 cites W1986086272 @default.
• W2080964861 cites W1988591687 @default.
• W2080964861 cites W1991877394 @default.
• W2080964861 cites W1992127563 @default.
• W2080964861 cites W1992748746 @default.
• W2080964861 cites W1993077801 @default.
• W2080964861 cites W1993744645 @default.
• W2080964861 cites W1999906506 @default.
• W2080964861 cites W2001504644 @default.
• W2080964861 cites W2003232277 @default.
• W2080964861 cites W200615860 @default.
• W2080964861 cites W2014936180 @default.
• W2080964861 cites W2017915017 @default.
• W2080964861 cites W2018003390 @default.
• W2080964861 cites W2018830646 @default.
• W2080964861 cites W2023271753 @default.
• W2080964861 cites W2024109052 @default.
• W2080964861 cites W2030687437 @default.
• W2080964861 cites W2030976617 @default.
• W2080964861 cites W2031429715 @default.
• W2080964861 cites W2038533471 @default.
• W2080964861 cites W2039585252 @default.
• W2080964861 cites W2042775066 @default.
• W2080964861 cites W2045304941 @default.
• W2080964861 cites W2046002177 @default.
• W2080964861 cites W2051094745 @default.
• W2080964861 cites W2052457351 @default.
• W2080964861 cites W2053394963 @default.
• W2080964861 cites W2066888318 @default.
• W2080964861 cites W2069006374 @default.
• W2080964861 cites W2070480903 @default.
• W2080964861 cites W2072678772 @default.
• W2080964861 cites W2074000809 @default.
• W2080964861 cites W2074274723 @default.
• W2080964861 cites W2077859623 @default.
• W2080964861 cites W2079843014 @default.
• W2080964861 cites W2086957099 @default.
• W2080964861 cites W2088751725 @default.
• W2080964861 cites W2089894714 @default.
• W2080964861 cites W2129579634 @default.
• W2080964861 cites W2143981217 @default.
• W2080964861 cites W2148941593 @default.
• W2080964861 cites W2230728100 @default.
• W2080964861 cites W2256885508 @default.
• W2080964861 cites W2468830581 @default.
• W2080964861 cites W4230151690 @default.
• W2080964861 cites W4240035468 @default.
• W2080964861 cites W4242001633 @default.
• W2080964861 doi "https://doi.org/10.1016/s0166-1280(97)00249-2" @default.
• W2080964861 hasPublicationYear "1997" @default.
• W2080964861 type Work @default.
• W2080964861 sameAs 2080964861 @default.
• W2080964861 citedByCount "34" @default.
• W2080964861 countsByYear W20809648612012 @default.
• W2080964861 countsByYear W20809648612013 @default.
• W2080964861 countsByYear W20809648612021 @default.
• W2080964861 crossrefType "journal-article" @default.
• W2080964861 hasAuthorship W2080964861A5025656285 @default.
• W2080964861 hasAuthorship W2080964861A5031384734 @default.
• W2080964861 hasAuthorship W2080964861A5053734699 @default.
• W2080964861 hasConcept C108204754 @default.
• W2080964861 hasConcept C112887158 @default.
• W2080964861 hasConcept C121332964 @default.
• W2080964861 hasConcept C147597530 @default.
• W2080964861 hasConcept C147724859 @default.
• W2080964861 hasConcept C147789679 @default.
• W2080964861 hasConcept C152365726 @default.
• W2080964861 hasConcept C168900304 @default.
• W2080964861 hasConcept C178790620 @default.
• W2080964861 hasConcept C184779094 @default.
• W2080964861 hasConcept C185592680 @default.
• W2080964861 hasConcept C2776641247 @default.
• W2080964861 hasConcept C32909587 @default.
• W2080964861 hasConcept C35052450 @default.
• W2080964861 hasConcept C512968161 @default.
• W2080964861 hasConcept C62520636 @default.
• W2080964861 hasConcept C65956243 @default.
• W2080964861 hasConceptScore W2080964861C108204754 @default.
• W2080964861 hasConceptScore W2080964861C112887158 @default.

• next