FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034805973> ?p ?o ?g. }

• W2034805973 endingPage "1783" @default.
• W2034805973 startingPage "1778" @default.
• W2034805973 abstract "A b initio calculations are carried out using a doubly polarized basis set. Dispersion, evaluated by second-order Mo/ller–Plesset perturbation theory (MP2), is found to have a profound influence on the stabilities and structures of the H-bonded complexes. The contribution of dispersion to the H-bond energies of H2S--HF and H2S--HCl is 44% and 69%, respectively, placing this attractive term second in magnitude only to electrostatics. Reductions of the intermolecular distance of 0.17 and 0.34 Å result from inclusion of correlation effects. Nevertheless, the influence of dispersion upon the angular characteristics of the complexes is rather minor as the relative orientations of the subunits are controlled chiefly by electrostatic factors. The HF--HSH geometry appears to be a true minimum on the potential energy surface but is much less stable than the H2S--HF structure. Comparison of the above systems with previous results for H2O--HF and H2O--HCl reveals a number of regular patterns. Replacement of either first-row atom of H2O--HF with one from the second row equally diminishes the strength of the H bond; a further reduction to roughly half of the ΔE for H2O--HF occurs when both O and F are exchanged. Comparison between the calculated and observed X--Y distances suggests that the relative changes due to substitutions of O and F by S and Cl are predicted very well by MP2, indicating that this approach is capable of accurately reproducing relative (if not absolute) values of R(X--Y) as well as ΔE. The contribution of dispersion to the interaction energy is magnified by each substitution by a second-row atom; these exchanges also produce drastic increases in the correlation-induced contraction of the H bond." @default.
• W2034805973 created "2016-06-24" @default.
• W2034805973 creator A5039358511 @default.
• W2034805973 creator A5085422555 @default.
• W2034805973 date "1985-08-15" @default.
• W2034805973 modified "2023-10-18" @default.
• W2034805973 title "Contribution of dispersion to the properties of H2S--HF and H2S--HCl" @default.
• W2034805973 cites W1518119895 @default.
• W2034805973 cites W1963556001 @default.
• W2034805973 cites W1964140084 @default.
• W2034805973 cites W1967308207 @default.
• W2034805973 cites W1970900112 @default.
• W2034805973 cites W1972535467 @default.
• W2034805973 cites W1975078112 @default.
• W2034805973 cites W1975718097 @default.
• W2034805973 cites W1978419820 @default.
• W2034805973 cites W1978753782 @default.
• W2034805973 cites W1992313158 @default.
• W2034805973 cites W2004422340 @default.
• W2034805973 cites W2005347185 @default.
• W2034805973 cites W2024750429 @default.
• W2034805973 cites W2025973910 @default.
• W2034805973 cites W2033684964 @default.
• W2034805973 cites W2035984905 @default.
• W2034805973 cites W2049591790 @default.
• W2034805973 cites W2051428280 @default.
• W2034805973 cites W2053096535 @default.
• W2034805973 cites W2061484330 @default.
• W2034805973 cites W2064753928 @default.
• W2034805973 cites W2065201621 @default.
• W2034805973 cites W2086598671 @default.
• W2034805973 cites W2087899472 @default.
• W2034805973 cites W2093071967 @default.
• W2034805973 cites W2102586659 @default.
• W2034805973 cites W2330812845 @default.
• W2034805973 cites W2331500237 @default.
• W2034805973 cites W4240924588 @default.
• W2034805973 cites W4242620945 @default.
• W2034805973 cites W81014789 @default.
• W2034805973 doi "https://doi.org/10.1063/1.449366" @default.
• W2034805973 hasPublicationYear "1985" @default.
• W2034805973 type Work @default.
• W2034805973 sameAs 2034805973 @default.
• W2034805973 citedByCount "17" @default.
• W2034805973 countsByYear W20348059732014 @default.
• W2034805973 countsByYear W20348059732021 @default.
• W2034805973 crossrefType "journal-article" @default.
• W2034805973 hasAuthorship W2034805973A5039358511 @default.
• W2034805973 hasAuthorship W2034805973A5085422555 @default.
• W2034805973 hasBestOaLocation W20348059732 @default.
• W2034805973 hasConcept C115624301 @default.
• W2034805973 hasConcept C117626034 @default.
• W2034805973 hasConcept C120665830 @default.
• W2034805973 hasConcept C121332964 @default.
• W2034805973 hasConcept C126061179 @default.
• W2034805973 hasConcept C147597530 @default.
• W2034805973 hasConcept C147789679 @default.
• W2034805973 hasConcept C149635348 @default.
• W2034805973 hasConcept C152365726 @default.
• W2034805973 hasConcept C155860418 @default.
• W2034805973 hasConcept C166950319 @default.
• W2034805973 hasConcept C174256460 @default.
• W2034805973 hasConcept C177562468 @default.
• W2034805973 hasConcept C178790620 @default.
• W2034805973 hasConcept C183971685 @default.
• W2034805973 hasConcept C184779094 @default.
• W2034805973 hasConcept C185424724 @default.
• W2034805973 hasConcept C185592680 @default.
• W2034805973 hasConcept C2781442258 @default.
• W2034805973 hasConcept C32909587 @default.
• W2034805973 hasConcept C41008148 @default.
• W2034805973 hasConcept C41999313 @default.
• W2034805973 hasConcept C58312451 @default.
• W2034805973 hasConcept C62520636 @default.
• W2034805973 hasConcept C65956243 @default.
• W2034805973 hasConcept C8010536 @default.
• W2034805973 hasConceptScore W2034805973C115624301 @default.
• W2034805973 hasConceptScore W2034805973C117626034 @default.
• W2034805973 hasConceptScore W2034805973C120665830 @default.
• W2034805973 hasConceptScore W2034805973C121332964 @default.
• W2034805973 hasConceptScore W2034805973C126061179 @default.
• W2034805973 hasConceptScore W2034805973C147597530 @default.
• W2034805973 hasConceptScore W2034805973C147789679 @default.
• W2034805973 hasConceptScore W2034805973C149635348 @default.
• W2034805973 hasConceptScore W2034805973C152365726 @default.
• W2034805973 hasConceptScore W2034805973C155860418 @default.
• W2034805973 hasConceptScore W2034805973C166950319 @default.
• W2034805973 hasConceptScore W2034805973C174256460 @default.
• W2034805973 hasConceptScore W2034805973C177562468 @default.
• W2034805973 hasConceptScore W2034805973C178790620 @default.
• W2034805973 hasConceptScore W2034805973C183971685 @default.
• W2034805973 hasConceptScore W2034805973C184779094 @default.
• W2034805973 hasConceptScore W2034805973C185424724 @default.
• W2034805973 hasConceptScore W2034805973C185592680 @default.
• W2034805973 hasConceptScore W2034805973C2781442258 @default.
• W2034805973 hasConceptScore W2034805973C32909587 @default.
• W2034805973 hasConceptScore W2034805973C41008148 @default.
• W2034805973 hasConceptScore W2034805973C41999313 @default.

• next