LEADER 05251nam 2200601Ia 450 001 9910876772103321 005 20200520144314.0 010 $a1-280-92161-7 010 $a9786610921614 010 $a3-527-61070-7 010 $a3-527-61069-3 035 $a(CKB)1000000000376817 035 $a(EBL)481277 035 $a(MiAaPQ)EBC481277 035 $a(OCoLC)180191007 035 $a(EXLCZ)991000000000376817 100 $a20060529d2007 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 04$aThe quantum theory of atoms in molecules $efrom solid state to DNA and drug design /$fedited by Cherif F. Matta and Russell J. Boyd 210 $aWeinheim $cWiley-VCH ;$a[Chichester $cJohn Wiley [distributor]]$dc2007 215 $a1 online resource (569 p.) 300 $aDescription based upon print version of record. 311 $a3-527-30748-6 320 $aIncludes bibliographical references and index. 327 $aThe Quantum Theory of Atoms in Molecules; Foreword; Contents; Preface; List of Abbreviations Appearing in this Volume; List of Contributors; 1 An Introduction to the Quantum Theory of Atoms in Molecules; 1.1 Introduction; 1.2 The Topology of the Electron Density; 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules; 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs; 1.5 The Atomic Partitioning of Molecular Properties; 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule; 1.7 Bond Properties 327 $a1.7.1 The Electron Density at the BCP (?(b))1.7.2 The Bonded Radius of an Atom (r(b)), and the Bond Path Length; 1.7.3 The Laplacian of the Electron Density at the BCP ((2)(?b)); 1.7.4 The Bond Ellipticity (?); 1.7.5 Energy Densities at the BCP; 1.7.6 Electron Delocalization between Bonded Atoms: A Direct Measure of Bond Order; 1.8 Atomic Properties; 1.8.1 Atomic Electron Population [N(?)] and Charge [q(?)]; 1.8.2 Atomic Volume [Vol.(?)]; 1.8.3 Kinetic Energy [T(?)]; 1.8.4 Laplacian [L(?)]; 1.8.5 Total Atomic Energy [E(e)(?)]; 1.8.6 Atomic Dipolar Polarization [?(?)] 327 $a1.8.7 Atomic Quadrupolar Polarization [Q(?)]1.9 ""Practical"" Uses and Utility of QTAIM Bond and Atomic Properties; 1.9.1 The Use of QTAIM Bond Critical Point Properties; 1.9.2 The Use of QTAIM Atomic Properties; 1.10 Steps of a Typical QTAIM Calculation; References; Part I Advances in Theory; 2 The Lagrangian Approach to Chemistry; 2.1 Introduction; 2.1.1 From Observation, to Physics, to QTAIM; 2.2 The Lagrangian Approach; 2.2.1 What is The Lagrangian Approach and What Does it Do?; 2.2.2 The Lagrangian and the Action Principle - A Return to the Beginnings; 2.2.3 Minimization of the Action 327 $a2.2.4 Steps in Minimizing the Action2.3 The Action Principle in Quantum Mechanics; 2.3.1 Schro?dinger's Appeal to the Action; 2.3.2 Schro?dinger's Minimization; 2.3.2.1 Two Ways of Expressing the Kinetic Energy; 2.3.3 Obtaining an Atom from Schro?dinger's Variation; 2.3.3.1 The Role of Laplacian in the Definition of an Atom; 2.3.4 Getting Chemistry from ?G(?,?; ?); 2.4 From Schro?dinger to Schwinger; 2.4.1 From Dirac to Feynman and Schwinger; 2.4.2 From Schwinger to an Atom in a Molecule; 2.5 Molecular Structure and Structural Stability; 2.5.1 Definition of Molecular Structure 327 $a2.5.2 Prediction of Structural Stability2.6 Reflections and the Future; 2.6.1 Reflections; 2.6.2 The Future; References and Notes; 3 Atomic Response Properties; 3.1 Introduction; 3.2 Apparent Origin-dependence of Some Atomic Response Properties; 3.3 Bond Contributions to ""Null"" Molecular Properties; 3.4 Bond Contributions to Atomic Charges in Neutral Molecules; 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules; 3.6 Atomic Contributions to Electric Polarizabilities; 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities 327 $a3.8 Atomic Nuclear Virial Energies 330 $aThis book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-de 606 $aQuantum theory 606 $aAtomic structure 606 $aMolecular structure 606 $aSolid state physics 615 0$aQuantum theory. 615 0$aAtomic structure. 615 0$aMolecular structure. 615 0$aSolid state physics. 676 $a530.12 701 $aMatta$b Cherif F$0597254 701 $aBoyd$b Russell J$0597255 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910876772103321 996 $aThe quantum theory of atoms in molecules$94188503 997 $aUNINA