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LEADER: 05934cam 2200745Ka 4500
001 ocn842930114
003 OCoLC
005 20201217075058.0
008 130514s1997 si a ob 001 0 eng d
006 m o d
007 cr cnu---unuuu
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019 $a1086522718
020 $a9789812831002$q(electronic bk.)
020 $a9812831002$q(electronic bk.)
020 $z9810222459
020 $z9789810222451
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072 7 $aSCI$x013050$2bisacsh
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084 $aVE 5650$2rvk
100 1 $aNalewajski, R. F.$q(Roman F.)
245 10 $aCharge sensitivity approach to electronic structure and chemical reactivity /$cRoman F. Nalewajski, Jacek Korchowiec.
260 $aSingapore ;$aRiver Edge, NJ :$bWorld Scientific,$c©1997.
300 $a1 online resource (xiv, 295 pages) :$billustrations.
336 $atext$btxt$2rdacontent
337 $acomputer$bc$2rdamedia
338 $aonline resource$bcr$2rdacarrier
490 1 $aAdvanced series in physical chemistry ;$vvol. 8
504 $aIncludes bibliographical references (pages 279-284) and index.
505 00 $g1.$tIntroductory Survey --$g2.$tAtomic Charge Sensitivities --$g3.$tConcepts and Relations of Molecular Charge Sensitivity Analysis --$g4.$tConcepts for Chemical Reactivity --$g5.$tIllustrative Applications to Model Catalytic Systems --$g6.$tCharge Sensitivities in Kohn-Sham Theory --$g7.$tElements of the Orbitally-Resolved CSA --$gApp. A.$tVariational Principle for the Fukui Function and the Minimum Hardness Principle --$gApp. B.$tRelaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems --$gApp. C.$tThe AIM/PNM-Resolved Intersecting-State Model --$gApp. D.$tBond-Multiplicities From One-Determinantal, Difference Approach --$gApp. E.$tGUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices.
588 0 $aPrint version record.
520 $aCharge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor-acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases.
650 0 $aReactivity (Chemistry)
650 0 $aElectronic structure.
650 7 $aSCIENCE$xChemistry$xPhysical & Theoretical.$2bisacsh
650 7 $aElectronic structure.$2fast$0(OCoLC)fst00907474
650 7 $aReactivity (Chemistry)$2fast$0(OCoLC)fst01090522
650 7 $aElektronendichte$2gnd
650 7 $aReaktivität$2gnd
650 7 $aRäumliche Verteilung$2gnd
655 0 $aElectronic books.
655 4 $aElectronic books.
700 1 $aKorchowiec, Jacek.
776 08 $iPrint version:$aNalewajski, R.F. (Roman F.).$tCharge sensitivity approach to electronic structure and chemical reactivity.$dSingapore ; River Edge, NJ : World Scientific, ©1997$z9810222459$w(OCoLC)36780944
830 0 $aAdvanced series in physical chemistry ;$vvol. 8.
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