LEADER 05325nam 2200685Ia 450 001 9910829107103321 005 20200520144314.0 010 $a1-282-30828-9 010 $a9786612308284 010 $a0-470-12592-6 010 $a0-470-12619-1 035 $a(CKB)1000000000376407 035 $a(EBL)468827 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308370 035 $a(PQKBManifestationID)11239989 035 $a(PQKBTitleCode)TC0000308370 035 $a(PQKBWorkID)10260556 035 $a(PQKB)11304057 035 $a(MiAaPQ)EBC468827 035 $a(Au-PeEL)EBL468827 035 $a(CaPaEBR)ebr10342915 035 $a(EXLCZ)991000000000376407 100 $a19920731d2000 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 15 /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 205 $a1st ed. 210 $aNew York $cWiley-VCH$d2000 215 $a1 online resource (364 p.) 225 0 $aReviews in computational chemistry ;$v15 300 $aDescription based upon print version of record. 311 $a0-471-36168-2 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 15; Contents; Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry; Introduction; Scope; Historical Overview; Outline; The Kohn-Sham Molecular Orbital Model; MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory; Introduction; Electrostatic Interaction and Steric Repulsion; Attractive Orbital Interactions; Interplay of Steric Repulsion and Orbital Interaction; The Electron Pair Bond and Pauli Repulsion; Introduction; The Potential Energy Surfaces of CN and CP Dimers 327 $aBonding in CN and CP Dimers: Qualitative ConsiderationsBonding in CN and CP Dimers: Quantitative Analysis; Summary; The Three-Electron Bond and One-Electron Bonding; Introduction; The Fragment Approach to the Three-Electron Bond; Summary; The Role of Steric Repulsion in Bonding Models; Introduction; Structure and Inversion Barrier in AH.3 Radicals; Interhydrogen Steric Repulsion Versus A-H Electronic Interaction in AH; 3 Radicals; Summary; Strongly Polar Electron Pair Bonding; Introduction; The Polar C-Li Electron Pair Bond in Monomeric CH3Li 327 $aThe Polar C-Li Electron Pair Bond in Tetrameric CH3LiAnalysis of the Charge Distributions in CH3Li Oligomers; Summary; Conclusions and Outlook; Acknowledgments; References; A Computational Strategy for Organic Photochemistry; Introduction; Modeling Photochemical Reactions; Aims and Objectives; Characterization of Conical Intersections; "Noncrossing Rule" and Conical Intersections; Conical Intersection Structure; An Example: The S,/So Conical Intersection of Benzene; Practical Computation of Photochemical Reaction Paths 327 $aQuantum Chemical Methods and Software for Excited State Energy and Gradient ComputationsConical Intersection Optimization; Locating Decay Paths from a Conical Intersection; Semiclassical Trajectories; Mechanistic Organic Photochemistry: Some Case Studies; Three-Electron Conical Intersections of Conjugated Hydrocarbons; Conical Intersections of n--7t"" Excited States; The S1/S0 Conical Intersection of Protonated Schiff Bases; Competitive Ground State Relaxation Paths from Conical Intersection; Competitive Excited State Photoisomerization Paths; Conclusions; Acknowledgments; References 327 $aTheoretical Methods for Computing Enthalpies of Formation of Gaseous CompoundsIntroduction; Enthalpies of Formation; Overview of Theoretical Methods; Test Sets for Assessments of Predictive Methods; Quantum Chemical Methods; Ab Initio Molecular Orbital Methods; Extrapolation Methods; Density Functional Methods; Semiempirical Molecular Orbital Methods; Illustrative Examles of Quantum Chemical Methods; Empirical Methods; Bond Energy Approach; Benson's Method; Correcting from the Condensed Phase to the Gas Phase; Concluding Remarks; Acknowledgments; References 327 $aThe Development of Computational Chemistry in Canada 330 $aTHIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER* HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS,* HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND* HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QC 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910829107103321 996 $aReviews in computational chemistry$91910004 997 $aUNINA