## Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric PolarizabilityWith 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. |

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### Contents

1 Atomic Static Dipole Polarizabilites | 1 |

2 FirstOrder ZPVA Correction to First Hyperpolarizabilities of MonoSubstituted Benzene Molecules ... | 33 |

3 Polarizability and Hyperpolarizability in Small Silicon Clusters | 55 |

4 Theoretical Calculations of the Static Dipole Polarizability of Atoms and Small Atomic Clusters ... | 75 |

5 Elongation Method for Polymers and Its Application to Nonlinear Optics | 97 |

6 Responses of Molecular Vibrations to Intermolecular Electrostatic Interactions and their Effects on Vibrational Spectroscopic Features ... | 179 |

7 The Hyperpolarizabilities of Liquid Water Modelled Using Coupled ClusterMolecular Mechanics Response Theory Methods ... | 215 |

A Quantum MechanicsMolecular Mechanics Model for Calculating Nonlinear Optical Properties of Molecules in Condensed Phase ... | 283 |

11 Sequential Monte CarloQuantum Mechanics Study of the Dipole Polarizability of Atomic Liquids The Argon Case ... | 405 |

12 High Order Polarizabilities from Optical InteractionInduced Spectroscopy | 421 |

13 Polarizability Functions of Diatomic Molecules and their Dimers | 455 |

A Critical Compilation | 505 |

15 Polarizabilities of FewBody Atomic and Molecular Systems | 531 |

16 Nonlinear Optical Properties of TransitionMetal Clusters | 565 |

17 Interaction Hyperpolarizability in N2He CO2He H20He H202He and 03He | 605 |

18 Theoretical Studies on Polarizability of Alkali Metal Clusters | 625 |

HFN N 2 3 4 | 327 |

10 ThirdOrder Nonlinear Optical Properties of OpenShell andor Charged Molecular Systems ... | 337 |

19 Charge Distribution and Polarisabilities of Water Clusters | 657 |

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### Common terms and phrases

anisotropic approximation atoms axis B3LYP basis set bond CC/DC CC/MM CCSD CCSD(T charge Chem CMOs components computational configuration contribution coordinates coupled cluster crystal D. M. Bishop density functional theory density matrix derivatives dielectric dimer dipole moment dipole polarizability diradical diradical character electric field electron correlation elongation method energy equations excitation experimental values frequency geometry Hamiltonian Hartree-Fock hydrogen initio interaction intermolecular isotropic Kirtman Lett linear liquid lithium clusters LMOs macroscopic Maroulis matrix metal clusters molecular NLO properties nonlinear optical obtained open-shell orbitals packing ratios parameters perturbation Phys polarizability functions polarizability tensor polarization potential QM/MM quantum quantum chemistry Raman region respectively response functions response properties second hyperpolarizability shown ſº solvent spectra spin starting cluster static structure Table theoretical theory unit cells vector vibrational wave function ZPVA