FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2097806495> ?p ?o ?g. }

• W2097806495 abstract "The equilibrium structures, the binding energies, and the second-order energy components of a series of hydrogen-bonded complexes involving acetylene are studied. The strength of the binding energy of the selected systems (H F... HCCH, HCl ... HCCH, HC N... HCCH, and HCC H... HCCH) was different, ranging from a very weak interaction to a strong interaction. Calculations have been carried out at both the Hartree-Fock and correlated (second-order Moller-Plesset perturbation theory) levels of theory, using several different basis sets (6-31G(d,p), 6-311G(d,p), 6- 31G(d,p), 6-311G(d,p), 6-31G(2d,2p) and 6-311G(2d,2p)). The widely used a posteriori Boys-Bernardi counterpoise (CP) correction scheme has been compared with the a priori CHA/CE, CHA-MP2, and CHA-PT2 methods, using the chemical Hamiltonian approach (CHA). The results show that at both levels the CP and the appropriate CHA results are very close to each other. Only the monomer-based CHA- PT2 theory gives slightly overcorrected results, reflecting that the charge transfer and polarization effects are not taken into account in this method up to second order. We have also applied our earlier developed energy decomposition scheme in order to decompose the second-order energy contribution into different physically meaningful components. The results show that at large and intermediate intermolecular distances," @default.
• W2097806495 created "2016-06-24" @default.
• W2097806495 creator A5034071017 @default.
• W2097806495 creator A5056979983 @default.
• W2097806495 creator A5060952097 @default.
• W2097806495 creator A5081941152 @default.
• W2097806495 date "2004-09-10" @default.
• W2097806495 modified "2023-09-26" @default.
• W2097806495 title "Theoretical study of hydrogen bonds between acetylene and selected proton donor systems" @default.
• W2097806495 cites W1577600278 @default.
• W2097806495 cites W1598318597 @default.
• W2097806495 cites W1964083878 @default.
• W2097806495 cites W1971419493 @default.
• W2097806495 cites W1981583750 @default.
• W2097806495 cites W1983212375 @default.
• W2097806495 cites W1984573208 @default.
• W2097806495 cites W1990958365 @default.
• W2097806495 cites W1991512745 @default.
• W2097806495 cites W1993514782 @default.
• W2097806495 cites W1995701780 @default.
• W2097806495 cites W2000538131 @default.
• W2097806495 cites W2016588545 @default.
• W2097806495 cites W2020894909 @default.
• W2097806495 cites W2021975238 @default.
• W2097806495 cites W2023121071 @default.
• W2097806495 cites W2028496578 @default.
• W2097806495 cites W2032204983 @default.
• W2097806495 cites W2038336796 @default.
• W2097806495 cites W2039317104 @default.
• W2097806495 cites W2039859744 @default.
• W2097806495 cites W2047769480 @default.
• W2097806495 cites W2056542247 @default.
• W2097806495 cites W2058512596 @default.
• W2097806495 cites W2065913242 @default.
• W2097806495 cites W2070577943 @default.
• W2097806495 cites W2070864462 @default.
• W2097806495 cites W2078850127 @default.
• W2097806495 cites W2080015013 @default.
• W2097806495 cites W2080994142 @default.
• W2097806495 cites W2092771873 @default.
• W2097806495 cites W2098994935 @default.
• W2097806495 cites W2102038849 @default.
• W2097806495 cites W2107280763 @default.
• W2097806495 cites W2128317687 @default.
• W2097806495 cites W2139184770 @default.
• W2097806495 cites W2143064259 @default.
• W2097806495 cites W2145489539 @default.
• W2097806495 cites W2148941593 @default.
• W2097806495 doi "https://doi.org/10.1002/qua.20216" @default.
• W2097806495 hasPublicationYear "2004" @default.
• W2097806495 type Work @default.
• W2097806495 sameAs 2097806495 @default.
• W2097806495 citedByCount "3" @default.
• W2097806495 countsByYear W20978064952012 @default.
• W2097806495 crossrefType "journal-article" @default.
• W2097806495 hasAuthorship W2097806495A5034071017 @default.
• W2097806495 hasAuthorship W2097806495A5056979983 @default.
• W2097806495 hasAuthorship W2097806495A5060952097 @default.
• W2097806495 hasAuthorship W2097806495A5081941152 @default.
• W2097806495 hasConcept C112887158 @default.
• W2097806495 hasConcept C121332964 @default.
• W2097806495 hasConcept C126255220 @default.
• W2097806495 hasConcept C130787639 @default.
• W2097806495 hasConcept C147597530 @default.
• W2097806495 hasConcept C147789679 @default.
• W2097806495 hasConcept C152365726 @default.
• W2097806495 hasConcept C166950319 @default.
• W2097806495 hasConcept C174256460 @default.
• W2097806495 hasConcept C178790620 @default.
• W2097806495 hasConcept C184779094 @default.
• W2097806495 hasConcept C185592680 @default.
• W2097806495 hasConcept C22499117 @default.
• W2097806495 hasConcept C2777517455 @default.
• W2097806495 hasConcept C32909587 @default.
• W2097806495 hasConcept C33923547 @default.
• W2097806495 hasConcept C62520636 @default.
• W2097806495 hasConcept C65956243 @default.
• W2097806495 hasConcept C92664086 @default.
• W2097806495 hasConcept C93282013 @default.
• W2097806495 hasConceptScore W2097806495C112887158 @default.
• W2097806495 hasConceptScore W2097806495C121332964 @default.
• W2097806495 hasConceptScore W2097806495C126255220 @default.
• W2097806495 hasConceptScore W2097806495C130787639 @default.
• W2097806495 hasConceptScore W2097806495C147597530 @default.
• W2097806495 hasConceptScore W2097806495C147789679 @default.
• W2097806495 hasConceptScore W2097806495C152365726 @default.
• W2097806495 hasConceptScore W2097806495C166950319 @default.
• W2097806495 hasConceptScore W2097806495C174256460 @default.
• W2097806495 hasConceptScore W2097806495C178790620 @default.
• W2097806495 hasConceptScore W2097806495C184779094 @default.
• W2097806495 hasConceptScore W2097806495C185592680 @default.
• W2097806495 hasConceptScore W2097806495C22499117 @default.
• W2097806495 hasConceptScore W2097806495C2777517455 @default.
• W2097806495 hasConceptScore W2097806495C32909587 @default.
• W2097806495 hasConceptScore W2097806495C33923547 @default.
• W2097806495 hasConceptScore W2097806495C62520636 @default.
• W2097806495 hasConceptScore W2097806495C65956243 @default.
• W2097806495 hasConceptScore W2097806495C92664086 @default.
• W2097806495 hasConceptScore W2097806495C93282013 @default.
• W2097806495 hasFunder F4320320300 @default.

• next