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Description
  • Nová metoda pro výpočet mřížkových parametrů a kohézní energie slabě vázaných molekulových krystalů byla použita pro pevný benzen. Výpočetní strategie je založena na CCSD(T) výpočtu párových příspěvků k celkové interakční energii. ZPE a neaditivní příspěvky jsou zahrnuty na DFT úrovni. Metoda poskytuje mřížkové parametry benzenu v kvantitativní shodě s experimenálními hodnotami. (cs)
  • A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and nonadditive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy.
  • A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and nonadditive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy. (en)
Title
  • Ab initio investigation of intermolecular interactions in solid benzene
  • Ab initio investigation of intermolecular interactions in solid benzene (en)
  • Ab initio studie intermolekulárních interakcí v pevném benzenu (cs)
skos:prefLabel
  • Ab initio investigation of intermolecular interactions in solid benzene
  • Ab initio investigation of intermolecular interactions in solid benzene (en)
  • Ab initio studie intermolekulárních interakcí v pevném benzenu (cs)
skos:notation
  • RIV/61388963:_____/08:00316064!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(IAA400550613), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • -
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 354622
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/08:00316064
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • augmented-wawe method; rare-gas solids; energies (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [B11C00F0961F]
http://linked.open...i/riv/nazevZdroje
  • Physical Review. B
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 77
http://linked.open...iv/tvurceVysledku
  • Bludský, Ota
  • Rubeš, Miroslav
http://linked.open...ain/vavai/riv/wos
  • 000254542500003
http://linked.open...n/vavai/riv/zamer
issn
  • 1098-0121
number of pages
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