Interaction induced Electric Properties of van der Waals Complexes 1st Edition by Victor Cherepanov, Yulia Kalugina, Mikhail Buldakov ISBN 9783319490328 331949032X

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Product details:
ISBN 10: 331949032X
ISBN 13: 9783319490328
Author: Victor Cherepanov, Yulia Kalugina, Mikhail Buldako

Interaction induced Electric Properties of van der Waals Complexes 1st Edition Table of contents:

1 Introduction

References

2 Theoretical Backgrounds of Interaction-induced Theory

2.1 Multipole Electrical Moments

2.1.1 Coordinate System

2.1.2 Cartesian Definition

2.1.3 Irreducible Spherical Tensor Definition

2.1.4 Dependence on the Origin of the Coordinate System

2.2 Interaction Hamiltonian

2.2.1 Large Separations

2.2.2 Small Separations

2.3 Interaction Energy

2.3.1 Long-Range Distances

2.3.2 Small Distances

2.4 (Hyper)Polarizabilities

References

3 Interaction-induced Dipole Moment

3.1 General Backgrounds

3.1.1 Computational Features

3.1.2 Long-Range Analytical Formalism. Induction and Dispersion Contributions

3.1.3 Exchange Interaction Contributions

3.2 Dipole Moment of van der Waals Complexes

3.2.1 Dipole Moments of Small Complexes

3.2.2 Dipole Moment Surface of the van der Waals Complex CH4–Ar

3.2.3 Dipole Moment Surface of the van der Waals Complex CH4–N2

3.2.4 Dipole Moment Surface of the Ethylene Dimer

References

4 Interaction-induced Polarizability

4.1 Interaction-induced Polarizability Theory

4.1.1 Ab Initio Calculation Features

4.1.2 Long-Range Approximation

4.1.3 Exchange Contributions. Analytical Form

4.2 Polarizabilities of van der Waals Complexes

4.2.1 Polarizabilities of Atom-Atomic Complexes

4.2.2 Polarizabilities of X2–Y Complexes

4.2.3 Polarizabilities of X2–Y2 Complexes

4.2.4 Polarizability of CH4–N2 Complex

4.2.5 Polarizabilities of C2H4–C2H4 Complex

References

5 Interaction-induced Hyperpolarizability

5.1 Theoretical Treatment

5.1.1 Computational Details

5.1.2 Analytical Representation

5.2 First Hyperpolarizabilitiy of the CH4–N2 van der Waals Complex

5.2.1 First Hyperpolarizability Surface

5.2.2 First Hyperpolarizability of the Most Stable Configuration

5.2.3 First Hyperpolarizability of Free Oriented Interacting CH4 and N2 Molecules

5.3 Multipole Moments and High-Order Polarizabilities of Some Atmospheric and Interstellar Molecules

References

6 Conclusion

Appendix A: Transformation Rules of the Tensor Components Under Coordinate System Rotation

Appendix B: Nonzero Independent Electric Multipole Moments and (Hyper)polarizabilities for Molecules

Glossary

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Victor Cherepanov,Yulia Kalugina,Mikhail Buldakov,Interaction,Electric Properties,Waals Complexes