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Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)

  • Conference proceedings
  • © 2018

Overview

Editors:
  1. Yan A. Wang

    1. University of British Columbia, Vancouver, Canada

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  2. Mark Thachuk

    1. University of British Columbia, Vancouver, Canada

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  3. Roman Krems

    1. University of British Columbia, Vancouver, Canada

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  4. Jean Maruani

    1. Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

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  • Includes state-of-the-art contributions featuring quantum chemistry from leaders in the field
  • Contains interdisciplinary content with a wide appeal
  • Of interest to experimentalists as well as theoreticians

Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 31)

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Table of contents (20 papers)

  1. Front Matter

    Pages i-xiii
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  2. Quantum Chemistry Methodology

    1. Front Matter

      Pages 1-1
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    2. A Portal for Quantum Chemistry Data Based on the Semantic Web

      • Bing Wang, Paul A. Dobosh, Stuart Chalk, Keigo Ito, Mirek Sopek, Neil S. Ostlund
      Pages 3-27

    3. Matrix Elements for Explicitly-Correlated Atomic Wave Functions

      • Frank E. Harris
      Pages 29-41

    4. Effective Bond-Strength Indicators

      • Gui-Xiang Wang, Yuzhe Stan Chen, Ya-Kun Chen, Yan Alexander Wang
      Pages 43-54

    5. Advanced Relativistic Energy Approach in Electron-Collisional Spectroscopy of Multicharged Ions in Plasmas

      • Alexander V. Glushkov, Vasily V. Buyadzhi, Andrey A. Svinarenko, Eugeny V. Ternovsky
      Pages 55-69

    6. Relativistic Quantum Chemistry and Spectroscopy of Exotic Atomic Systems with Accounting for Strong Interaction Effects

      • O. Yu. Khetselius, A. V. Glushkov, Yu. V. Dubrovskaya, Yu. G. Chernyakova, A. V. Ignatenko, I. N. Serga et al.
      Pages 71-91

  3. Molecular Structure and Dynamics

    1. Front Matter

      Pages 93-93
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    2. Difference of Chirality of the Electron Between Enantiomers of H\(_2\)X\(_2\)

      • Masato Senami, Ken Inada, Kota Soga, Masahiro Fukuda, Akitomo Tachibana
      Pages 95-106

    3. A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules

      • Cory C. Pye
      Pages 107-142

    4. An Ab Initio Study of Boric Acid, Borate, and their Interconversion

      • Cory C. Pye
      Pages 143-177

    5. Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Molecular Pairs

      • Yuta Hori, Tomonori Ida, Motohiro Mizuno
      Pages 179-192

    6. Ab Initio Investigations of Stable Geometries of the Atmospheric Negative Ion NO3−(HNO3)2 and Its Monohydrate

      • Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto, Masanori Tachikawa
      Pages 193-202

    7. A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen

      • Taku Onishi
      Pages 203-211

    8. Small Rhodium Clusters: A HF and DFT Study–III

      • M. A. Mora, M. A. Mora-Ramírez
      Pages 213-227

    9. Spectroscopy of Radiative Decay Processes in Heavy Rydberg Alkali Atomic Systems

      • Valentin B. Ternovsky, Alexander V. Glushkov, Olga Yu. Khetselius, Marina Yu. Gurskaya, Anna A. Kuznetsova
      Pages 229-241

    10. Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atoms

      • D. G. Green, G. F. Gribakin
      Pages 243-263

    11. Geometric Phase and Interference Effects in Ultracold Chemical Reactions

      • N. Balakrishnan, B. K. Kendrick
      Pages 265-277

  4. Biochemistry and Biophysics

    1. Front Matter

      Pages 279-279
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    2. Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study

      • Liliana Mammino
      Pages 281-304
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Keywords

About this book

This edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016. 
This book is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.

Editors and Affiliations

  • University of British Columbia, Vancouver, Canada

    Yan A. Wang, Mark Thachuk, Roman Krems

  • Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

    Jean Maruani

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