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

Description

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. Front Matter ....Pages i-xiii Front Matter ....Pages 1-1 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 Matrix Elements for Explicitly-Correlated Atomic Wave Functions (Frank E. Harris)....Pages 29-41 Effective Bond-Strength Indicators (Gui-Xiang Wang, Yuzhe Stan Chen, Ya-Kun Chen, Yan Alexander Wang)....Pages 43-54 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 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 Front Matter ....Pages 93-93 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 A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules (Cory C. Pye)....Pages 107-142 An Ab Initio Study of Boric Acid, Borate, and their Interconversion (Cory C. Pye)....Pages 143-177 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 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 A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen (Taku Onishi)....Pages 203-211 Small Rhodium Clusters: A HF and DFT Study–III (M. A. Mora, M. A. Mora-Ramírez)....Pages 213-227 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 Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atoms (D. G. Green, G. F. Gribakin)....Pages 243-263 Geometric Phase and Interference Effects in Ultracold Chemical Reactions (N. Balakrishnan, B. K. Kendrick)....Pages 265-277 Front Matter ....Pages 279-279 Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study (Liliana Mammino)....Pages 281-304 Computational Study of Jozimine A2, a Naphthylisoquinoline Alkaloid with Antimalarial Activity (Mireille K. Bilonda, Liliana Mammino)....Pages 305-328 Front Matter ....Pages 329-329 Functional Derivatives and Differentiability in Density-Functional Theory (Ping Xiang, Yan Alexander Wang)....Pages 331-360 The Dirac Electron and Elementary Interactions: The Gyromagnetic Factor, Fine-Structure Constant, and Gravitational Invariant: Deviations from Whole Numbers (Jean Maruani)....Pages 361-380 A Simple Communication Hypothesis: The Process of Evolution Reconsidered (Erkki J. Brändas)....Pages 381-404 Back Matter ....Pages 405-407