Atoms, Molecules and Clusters in Ele

Contents......Page 12
Preface......Page 6
1 Introduction......Page 14
2 Theory......Page 15
3 Hydrogenic Systems......Page 20
4 Multi-Electron Atoms. The Static Dipole Polarizabilities from Z=1 to 119......Page 22
5 Trends and Correlation with other Properties......Page 34
6 Atomic Dipole Polarizabilities from Density Functional Theory......Page 38
7 Conclusion......Page 39
References......Page 40
1 Introduction......Page 46
2 Methodology......Page 50
3 Applications......Page 54
Acknowledgment......Page 56
References......Page 57
3 Polarizability and Hyperpolarizability in Small Silicon Clusters......Page 68
1 Introduction......Page 69
2 Computational methodology......Page 73
3 Results and discussion......Page 74
4 Conclusions......Page 81
References......Page 82
1 Introduction......Page 88
2 Theory......Page 90
3 Results and Discussion......Page 93
References......Page 106
5 Elongation Method for Polymers and Its Application to Nonlinear Optics......Page 110
1 Introduction......Page 112
2 The elongation method......Page 120
3 Applications of the elongation method......Page 135
4 Toward Linear Scaling......Page 150
5 Application of the elongation method to nonlinear optics......Page 157
6 Summary and future prospects......Page 185
Acknowledgments......Page 186
References......Page 187
1 Introduction......Page 192
2 Basic Formulas......Page 194
3 Structural Changes Induced by Electric Field and Their Consequences in Vibrational Properties......Page 197
4 Modulation of the Electric Fields in Liquids: Field-Modulating Modes (FMMs)......Page 207
5 Effect of Electrostatic Interactions on the Low-Frequency Vibrational Spectra of Liquids......Page 211
6 How to Recognize the Vibrational Modes with Large Effects of Electrostatic Interactions: Intensity-Carrying Modes (ICMs)......Page 214
7 Electrostatic Vibrational Coupling between Molecules: Transition Dipole Coupling (TDC)......Page 219
8 Conclusions......Page 222
References......Page 224
1 Introduction......Page 228
2 Coupled Cluster Theory for States in Vacuum......Page 233
3 Solvent Models......Page 238
4 Response Theory and Molecular Properties for Solvated Molecules......Page 250
5 Electric Properties of Molecules in Condensed Phases......Page 274
6 Conclusions......Page 287
References......Page 288
8 The Discrete Solvent Reaction Field Model: A Quantum Mechanics/Molecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase......Page 296
1 Introduction......Page 297
2 The discrete solvent reaction field model......Page 300
3 Calculating macroscopic and microscopic properties with a QM/MM model......Page 311
4 Selected applications......Page 320
5 Summary and Outlook......Page 331
References......Page 333
9 Extraordinary First Hyperpolarizabilities from Loosely Bound Electron in Dipole-Bound Anions: (HF)N- (N = 2 3 4)......Page 340
1 Introduction......Page 341
2 Calculational methods and numerical results......Page 342
3 Conclusion......Page 346
Acknowledgments......Page 347
References......Page 348
10 Third-Order Nonlinear Optical Properties of Open-Shell and/or Charged Molecular Systems......Page 350
1 Introduction......Page 351
2 Structure-property relationship of ybased on the fourth-order virtual excitation processes......Page 353
3 Calculation and analysis methods of y......Page 356
4 JL-Conjugated systems with symmetric resonance structure with invertible polarization (SRIP)......Page 358
5 Spin multiplicity dependence of y for open-shell JL-conjugated systems......Page 377
6 Diradical character dependence of y for singlet diradical systems......Page 394
7 Novel structure-property relationship in y for open-shell and/or charged systems......Page 409
Acknowledgments......Page 413
References......Page 414
11 Sequential Monte Carlo/Quantum Mechanics Study of the Dipole Polarizability of Atomic Liquids. The Argon Case......Page 418
1 Introduction......Page 419
2 Methods......Page 420
3 Results......Page 423
Acknowledgments......Page 430
References......Page 431
1 Introduction......Page 434
2 Multipolar polarizabilities......Page 435
3 Comparison of computed multipolar polarizabilities with experimental data......Page 446
4 Conclusion......Page 462
References......Page 464
1 Introduction......Page 468
2 Polarizability functions of diatomic homonuclear molecules......Page 471
3 Polarizability functions of dimers composed of diatomic molecules......Page 498
4 Conclusion......Page 513
References......Page 514
1 Introduction......Page 518
2 Dipole polarizabilities......Page 521
3 Second dipole hyperpolarizabilities......Page 530
4 Dipole-dipole-quadrupole hyperpolarizabilities......Page 534
5 Quadrupole polarizabilities......Page 536
References......Page 538
1 Introduction......Page 544
2 Formulation......Page 546
3 Matrix Elements......Page 557
4 Calculations of Polarizabilities......Page 564
5 Review of Polarizabilities......Page 567
References......Page 573
1 Introduction......Page 578
2 Computational Models and Methods......Page 582
3 Results and Discussion......Page 597
4 Conclusion......Page 612
References......Page 613
1 Introduction......Page 618
2 Theory and Computational Strategy......Page 620
3 NrHe......Page 623
4 Conclusions......Page 633
References......Page 635
I Introduction......Page 638
II Metal Clusters and their Significance......Page 640
III Theoretical and Experimental Determination of Polarizability: A Brief Outline......Page 643
IV Equilibrium Structures of Sodium and Lithium Clusters......Page 645
V Cluster Size Effects on the Polarizability of Sodium and Lithium Clusters: Experimental and Theoretical Predictions......Page 647
VI Polarizabilities of Na and Li Clusters Calculated by Different Methods: Applicability of Post Hartree-Fock and Density Functional Theory Based Approaches......Page 651
VII Comparison of Polarizability of Sodium and Lithium Clusters: Effect of Electron Correlation......Page 656
VIII Polarizability and Its Relation with Ionization Energy Chemical Hardness/Softness and Binding Energy......Page 658
IX A Critical Remarks on the Effect of Temperature on Polarizability of Alkali Metal Clusters......Page 660
References......Page 663
19 Charge Distribution and Polarisabilities of Water Clusters......Page 670
1 Introduction......Page 671
2 Methodology......Page 675
3 Structures and dipoles moments of the clusters......Page 678
4 Size and geometry dependence of the molecular polarisabilities......Page 680
5 Polarisability and hydrogen bonding......Page 685
6 Resume and discussion......Page 688
References......Page 689