About: Pair Population Analysis within AIM Theory.     Goto   Sponge   NotDistinct   Permalink

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Description
  • The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Liwis electron pair model is also reported.
  • The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Liwis electron pair model is also reported. (en)
Title
  • Pair Population Analysis within AIM Theory.
  • Pair Population Analysis within AIM Theory. (en)
skos:prefLabel
  • Pair Population Analysis within AIM Theory.
  • Pair Population Analysis within AIM Theory. (en)
skos:notation
  • RIV/67985858:_____/00:27000139!RIV/2003/AV0/A27003/N
http://linked.open.../vavai/riv/strany
  • 9130;9135
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(IAA4072006), P(KSK2040602), Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika
  • N/A
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
  • 721061
http://linked.open...ai/riv/idVysledku
  • RIV/67985858:_____/00:27000139
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • N/A (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [08818F7AE3EA]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...ocetUcastnikuAkce
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 104
http://linked.open...iv/tvurceVysledku
  • Ponec, Robert
  • Bochicchio, R.
  • Lain, L.
  • Torre, A.
http://linked.open...n/vavai/riv/zamer
issn
  • 1089-5639
number of pages
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