Matches in SemOpenAlex for { <https://semopenalex.org/work/W2357252364> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2357252364 abstract "Hartree-Fock,DFT(BLYP,B3LYP,MPW1PW91) methods are used to study the intermolecular potential energy for the unit cell of methane hydrate structure-Ⅰ.The unit cell is treated as a regular dodecahedron including 20 water molecules and a methane molecule in the center.The geometry of methane is optimized by ab initio HF/6-31G(d,p) and the water molecules take the geometry of an ST2 model.The water-water hydrogen bond potential Ehb(l) and water-methane van der Waals potential Evdw(l) as functions of the side length l are calculated,keeping the molecular geometries of water and methane fixed.In all calculations we use the 6-31G(d,p) basis set.Basis set superposition error(BSSE) is corrected and the upper and lower limits of BSSE are determined for the water-water hydrogen bond energy.The oxygen-oxygen distance RO—O=0.280 nm,and the carbon-oxygen distance RC—O=0.392 nm obtained by BSSE-corrected B3LYP are closer to the experimental values 0.282 nm and 0.395 nm than other methods.The results indicate that the water-water pair hydrogen bond energy(30～36 kJ/mol) in gas phase hydrate structure-Ⅰ is stronger than the hydrogen bond energy(22.6±2.9) kJ/mol in the water dimer(H2O)2 or(21.7±0.5) kJ/mol in hexagonal ice,and the dodecahedron cell is a stable unit.These molecular interaction potentials provide a solid basis for the derivation of parameters in the Lennard-Jones and Kihara potentials,which are useful in molecular dynamics simulations of gas hydrates." @default.
- W2357252364 created "2016-06-24" @default.
- W2357252364 creator A5022012433 @default.
- W2357252364 date "2008-01-01" @default.
- W2357252364 modified "2023-09-23" @default.
- W2357252364 title "Quantum chemical study for intermolecular potential energy in methane hydrate" @default.
- W2357252364 hasPublicationYear "2008" @default.
- W2357252364 type Work @default.
- W2357252364 sameAs 2357252364 @default.
- W2357252364 citedByCount "0" @default.
- W2357252364 crossrefType "journal-article" @default.
- W2357252364 hasAuthorship W2357252364A5022012433 @default.
- W2357252364 hasConcept C112887158 @default.
- W2357252364 hasConcept C126061179 @default.
- W2357252364 hasConcept C147597530 @default.
- W2357252364 hasConcept C147789679 @default.
- W2357252364 hasConcept C152365726 @default.
- W2357252364 hasConcept C155860418 @default.
- W2357252364 hasConcept C166950319 @default.
- W2357252364 hasConcept C178790620 @default.
- W2357252364 hasConcept C185592680 @default.
- W2357252364 hasConcept C22499117 @default.
- W2357252364 hasConcept C2776712067 @default.
- W2357252364 hasConcept C2781060337 @default.
- W2357252364 hasConcept C2781442258 @default.
- W2357252364 hasConcept C32909587 @default.
- W2357252364 hasConcept C512968161 @default.
- W2357252364 hasConcept C516920438 @default.
- W2357252364 hasConcept C65956243 @default.
- W2357252364 hasConcept C8010536 @default.
- W2357252364 hasConcept C94239619 @default.
- W2357252364 hasConceptScore W2357252364C112887158 @default.
- W2357252364 hasConceptScore W2357252364C126061179 @default.
- W2357252364 hasConceptScore W2357252364C147597530 @default.
- W2357252364 hasConceptScore W2357252364C147789679 @default.
- W2357252364 hasConceptScore W2357252364C152365726 @default.
- W2357252364 hasConceptScore W2357252364C155860418 @default.
- W2357252364 hasConceptScore W2357252364C166950319 @default.
- W2357252364 hasConceptScore W2357252364C178790620 @default.
- W2357252364 hasConceptScore W2357252364C185592680 @default.
- W2357252364 hasConceptScore W2357252364C22499117 @default.
- W2357252364 hasConceptScore W2357252364C2776712067 @default.
- W2357252364 hasConceptScore W2357252364C2781060337 @default.
- W2357252364 hasConceptScore W2357252364C2781442258 @default.
- W2357252364 hasConceptScore W2357252364C32909587 @default.
- W2357252364 hasConceptScore W2357252364C512968161 @default.
- W2357252364 hasConceptScore W2357252364C516920438 @default.
- W2357252364 hasConceptScore W2357252364C65956243 @default.
- W2357252364 hasConceptScore W2357252364C8010536 @default.
- W2357252364 hasConceptScore W2357252364C94239619 @default.
- W2357252364 hasLocation W23572523641 @default.
- W2357252364 hasOpenAccess W2357252364 @default.
- W2357252364 hasPrimaryLocation W23572523641 @default.
- W2357252364 hasRelatedWork W1491526506 @default.
- W2357252364 hasRelatedWork W1967999162 @default.
- W2357252364 hasRelatedWork W1977576105 @default.
- W2357252364 hasRelatedWork W1989255130 @default.
- W2357252364 hasRelatedWork W2001500708 @default.
- W2357252364 hasRelatedWork W2035091795 @default.
- W2357252364 hasRelatedWork W2047874649 @default.
- W2357252364 hasRelatedWork W2048822672 @default.
- W2357252364 hasRelatedWork W2049684157 @default.
- W2357252364 hasRelatedWork W2050454266 @default.
- W2357252364 hasRelatedWork W2053192266 @default.
- W2357252364 hasRelatedWork W2062858933 @default.
- W2357252364 hasRelatedWork W2597599689 @default.
- W2357252364 hasRelatedWork W2769046891 @default.
- W2357252364 hasRelatedWork W2914255705 @default.
- W2357252364 hasRelatedWork W2949524955 @default.
- W2357252364 hasRelatedWork W2951336477 @default.
- W2357252364 hasRelatedWork W2952419005 @default.
- W2357252364 hasRelatedWork W3148721277 @default.
- W2357252364 hasRelatedWork W783700899 @default.
- W2357252364 isParatext "false" @default.
- W2357252364 isRetracted "false" @default.
- W2357252364 magId "2357252364" @default.
- W2357252364 workType "article" @default.