LEADER 05717nam 2200769 450 001 9910778371903321 005 20230828204924.0 010 $a1-281-86738-1 010 $a9786611867386 010 $a1-86094-886-3 035 $a(CKB)1000000000480114 035 $a(EBL)1214536 035 $a(SSID)ssj0000107372 035 $a(PQKBManifestationID)11141553 035 $a(PQKBTitleCode)TC0000107372 035 $a(PQKBWorkID)10006681 035 $a(PQKB)10423262 035 $a(MiAaPQ)EBC1214536 035 $a(WSP)0000P464 035 $a(Au-PeEL)EBL1214536 035 $a(CaPaEBR)ebr10201174 035 $a(CaONFJC)MIL186738 035 $a(OCoLC)815742068 035 $a(EXLCZ)991000000000480114 100 $a20061115h20062006 uy| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt 182 $cc 183 $acr 200 00$aAtoms, molecules and clusters in electric fields $etheoretical approaches to the calculation of electric polarizability /$feditor, George Maroulis 210 1$aLondon :$cImperial College Press,$d[2006] 210 4$dİ2006 215 $a1 online resource (693 p.) 225 1 $aSeries in computational, numerical and mathematical methods in sciences and engineering,$x1793-3439 ;$vv. 1 300 $aDescription based upon print version of record. 311 $a1-86094-676-3 320 $aIncludes bibliographical references. 327 $aPreface; Contents; 1 Atomic Static Dipole Polarizabilites; 1 Introduction; 2 Theory; 3 Hydrogenic Systems; 4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119; 5 Trends and Correlation with other Properties; 6 Atomic Dipole Polarizabilities from Density Functional Theory; 7 Conclusion; Acknowledgment; References; 2 First-Order ZPVA Correction to First Hyperpolarizabilities of Mono-Substituted Benzene Molecules; 1 Introduction; 2 Methodology; 3 Applications; Acknowledgment; References; 3 Polarizability and Hyperpolarizability in Small Silicon Clusters; 1 Introduction 327 $a2 Computational methodology 3 Results and discussion; 4 Conclusions; Acknowledgments; References; 4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters; 1 Introduction; 2 Theory; 3 Results and Discussion; 4 Concluding Remarks and Outlook; References; 5 Elongation Method for Polymers and Its Application to Nonlinear Optics; 1 Introduction; 2 The elongation method; 3 Applications of the elongation method; 4 Toward Linear Scaling; 5 Application of the elongation method to nonlinear optics; 6 Summary and future prospects; Acknowledgments; References 327 $a6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features1 Introduction; 2 Basic Formulas; 3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties; 4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs); 5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids; 6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs) 327 $a7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC)8 Conclusions; Acknowledgments; References; 7 The (Hyper)polarizabilities of Liquid Water Modeled Using Coupled Cluster/Molecular Mechanics Response Theory Methods; 1 Introduction; 2 Coupled Cluster Theory for States in Vacuum; 3 Solvent Models; 4 Response Theory and Molecular Properties for Solvated Molecules; 5 Electric Properties of Molecules in Condensed Phases; 6 Conclusions; Acknowledgments; References 327 $a8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase1 Introduction; 2 The discrete solvent reaction field model; 3 Calculating macroscopic and microscopic properties with a QM/MM model; 4 Selected applications; 5 Summary and Outlook; References; 9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4); 1 Introduction; 2 Calculational methods and numerical results; 3 Conclusion; Acknowledgments; References 327 $a10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems 330 $aWith the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties. 410 0$aSeries in computational, numerical, and mathematical methods in sciences and engineering ;$vv. 1. 606 $aPolarizability (Electricity) 606 $aAtoms 606 $aMolecules 606 $aAtomic spectroscopy 606 $aCluster theory (Nuclear physics) 606 $aCollision spectroscopy 615 0$aPolarizability (Electricity) 615 0$aAtoms. 615 0$aMolecules. 615 0$aAtomic spectroscopy. 615 0$aCluster theory (Nuclear physics) 615 0$aCollision spectroscopy. 676 $a539.7 702 $aMaroulis$b George 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910778371903321 996 $aAtoms, molecules and clusters in electric fields$93856159 997 $aUNINA