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  • The interaction energy and van der Waals intermolecule bond length of several structures of the CO-N-2 complex are calculated by the supermolecule CCSD(T) and MP4 methods using aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centered in the middle of the vdW bond. The most stable structures are found to be two distorted T-shaped configurations with the N atom pointing towards the C-O bond. This conclusion is compatible with the results of high-resolution infrared, microwave and millimeter studies.
  • The interaction energy and van der Waals intermolecule bond length of several structures of the CO-N-2 complex are calculated by the supermolecule CCSD(T) and MP4 methods using aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centered in the middle of the vdW bond. The most stable structures are found to be two distorted T-shaped configurations with the N atom pointing towards the C-O bond. This conclusion is compatible with the results of high-resolution infrared, microwave and millimeter studies. (en)
Title
  • An ab initio Study of the CO-N2 Complex.
  • An ab initio Study of the CO-N2 Complex. (en)
skos:prefLabel
  • An ab initio Study of the CO-N2 Complex.
  • An ab initio Study of the CO-N2 Complex. (en)
skos:notation
  • RIV/61388955:_____/02:54020120!RIV/2003/AV0/A54003/N
http://linked.open.../vavai/riv/strany
  • 565;572
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/00/0600), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika
  • 5/6
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
  • 637923
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/02:54020120
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • interaction energy; - van der Waals complex; - stable structure (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [E0542A6C521A]
http://linked.open...i/riv/nazevZdroje
  • Chemical Physics Letters
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...ocetUcastnikuAkce
http://linked.open...nichUcastnikuAkce
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 360
http://linked.open...iv/tvurceVysledku
  • Fišer, J.
  • Polák, Rudolf
http://linked.open...n/vavai/riv/zamer
issn
  • 0009-2614
number of pages
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