LEADER 03456nam 2200673 450 001 9910451004703321 005 20200520144314.0 010 $a0-19-756070-9 010 $a0-19-987872-2 010 $a9786610527700 010 $a0-19-535773-6 010 $a1-4294-0606-2 035 $a(CKB)1000000000410977 035 $a(StDuBDS)AH24084085 035 $a(MiAaPQ)EBC4702301 035 $a(StDuBDS)EDZ0002341698 035 $a(MiAaPQ)EBC1591186 035 $a(Au-PeEL)EBL4702301 035 $a(CaPaEBR)ebr11273501 035 $a(OCoLC)969638645 035 $a(Au-PeEL)EBL1591186 035 $a(OCoLC)908078652 035 $a(EXLCZ)991000000000410977 100 $a20161012h19891989 uy 0 101 0 $aeng 135 $aur||||||||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 10$aDensity-functional theory of atoms and molecules /$fRobert G. Parr and Weitao Yang 210 1$aOxford University Press ;$aClarendon Press :$cNew York, New York :$cOxford, [England],$d1989. 210 4$dİ1989 215 $a1 online resource (ix,333p. )$cill 225 1 $aInternational Series of Monographs on Chemistry ;$v16 300 $aPreviously issued in print: 1989. 311 $a0-19-509276-7 320 $aIncludes bibliographical references and indexes. 327 $a1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory 330 8 $aThis text is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The volume is intended for physicists, chemists, and advanced students in chemistry. 410 0$aInternational series of monographs on chemistry ;$v16. 606 $aElectronic structure 606 $aDensity functionals 606 $aQuantum theory 606 $aQuantum chemistry 608 $aElectronic books. 615 0$aElectronic structure. 615 0$aDensity functionals. 615 0$aQuantum theory. 615 0$aQuantum chemistry. 676 $a530.4/1 700 $aParr$b Robert G.$f1921-$066756 702 $aYang$b Weitao 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910451004703321 996 $aDensity-functional theory of atoms and molecules$92473222 997 $aUNINA