About: Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH     Goto   Sponge   NotDistinct   Permalink

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Description
  • Použitie multireferenčnej stavovošpecifickej Brillouin-Wignerovej poruchovej teórie druhého rádu je prezentované. A posteriori korekcie nás vedú ku multireferenčnej MP2 teórii. (cs)
  • The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is presented. A posteriori corrections are made which in the case of a single reference function recover the well-known formula of second-order many-body perturbation theory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Rayleigh-Schrodinger perturbation theory. Applications to the bond breaking processes in the ground states of the BH and FH molecules are described using basis sets for which the corresponding full configuration interaction calculations are possible. Multireference Brillouin-Wigner coupled cluster calculations, in the CCSD approximation, are presented for these diatomic molecules using the same basis sets.
  • The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is presented. A posteriori corrections are made which in the case of a single reference function recover the well-known formula of second-order many-body perturbation theory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Rayleigh-Schrodinger perturbation theory. Applications to the bond breaking processes in the ground states of the BH and FH molecules are described using basis sets for which the corresponding full configuration interaction calculations are possible. Multireference Brillouin-Wigner coupled cluster calculations, in the CCSD approximation, are presented for these diatomic molecules using the same basis sets. (en)
Title
  • Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
  • Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH (en)
  • Multireferenčná Brillouin-Wignerova poruchová teória druhého rádu a jej použitie na trhanie väzieb BH a FH molkúl (cs)
skos:prefLabel
  • Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
  • Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH (en)
  • Multireferenčná Brillouin-Wignerova poruchová teória druhého rádu a jej použitie na trhanie väzieb BH a FH molkúl (cs)
skos:notation
  • RIV/47813059:19240/06:#0001983!RIV09-MSM-19240___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/04/0425), P(IAA4040401), P(KSK4040110), S, Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika
  • 13-14
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
  • 484099
http://linked.open...ai/riv/idVysledku
  • RIV/47813059:19240/06:#0001983
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • FULL CONFIGURATION-INTERACTION, COUPLED-CLUSTER THEORY, POTENTIAL-ENERGY CURVES, DOUBLE-ZETA BASIS, POLARIZATION FUNCTIONS, ELECTRONIC-STRUCTURE, ROTATIONAL BARRIER, PADE APPROXIMANTS, GROUND-STATE, MOLECULE (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [6F40D5699271]
http://linked.open...i/riv/nazevZdroje
  • MOLECULAR PHYSICS
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
  • 104
http://linked.open...iv/tvurceVysledku
  • Hubač, Ivan
http://linked.open...ain/vavai/riv/wos
  • 000238612500032
http://linked.open...n/vavai/riv/zamer
issn
  • 0026-8976
number of pages
http://localhost/t...ganizacniJednotka
  • 19240
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