Quantum Science. The Frontier of Physics and Chemistry

498 Pages·2022·15.828 MB·English

by  Taku Onishi

Taku Onishi   Editor
Quantum
Science
The Frontier of Physics and Chemistry
Quantum Science
Taku Onishi
Editor
Quantum Science
The Frontier of Physics and Chemistry
Editor
Taku Onishi
Department of Chemistry
University of Oslo
Oslo, Norway
Graduate School of Engineering
Mie University
Tsu, Japan
ISBN 978-981-19-4420-8 ISBN 978-981-19-4421-5 (eBook)
https://doi.org/10.1007/978-981-19-4421-5
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Preface
This book focuses on recent topics of quantum science in physics and chemistry.
Until now, quantum science has not been fully discussed from the interdisciplinary
vantage points of both physics and chemistry. This book, however, is written not only
for theoretical physicists and chemists, but also for experimentalists in the fields of
physical chemistry and condensed matter physics, as collaboration and interplay
between construction of quantum theory, and experimentation has become more
important.
This book consists of four parts:
– Part I Quantum Electronic Structure
– Part II Quantum Dynamics
– Part III Quantum Theory
– Part IV Quantum Computational Method
Part I
In Chap. 1, quantum spin configuration is investigated for inverse copper oxide
cluster, by using quantum simulation based on density functional theory (DFT). In
normal copper oxide as Cu-O-Cu system, the magnetic interaction is antiferromag-
netic. However, spin configuration unpredicted from ligand field theory is given.
Finally, application for quantum spin memory is discussed.
In f electronic system, a variety of characteristic properties such as spin/charge
ordering, spin/valence fluctuation, heavy fermion and anisotropic superconductivity
are due to competitive phenomena between the RKKY interaction and the Kondo
effect. In Chap. 2, in the cases of the Ce- and Eu-based compounds, quantum
electronic structures and unique phenomena are explained from experimental
approach.
v
vi Preface
Part II
Through developments of experimental technique and quantum simulation, chemical
reaction can be now discussed from the viewpoint of quantum chemistry. In Chap. 3,
several topics related to quantum dynamics, including photodissociation, roaming
reaction, chirality and astrochemistry, are introduced.
Part III
In quantum mechanics at electron and atomic levels, electron of atom is investigated
as quantum particle. On the other hand, in astrophysics, other particles are treated in
quantum manner. In Chap. 4, lithium problem in big bang nucleosynthesis scenario
is discussed from supersymmetric standard model.
Theoretical developments in atomic and molecular physics are introduced in
Chaps. 5–7. For the purpose of calculating molecular spectra analytically, theory
of angular momenta is explained in Chap. 5. Emission and adsorption of photons
in quantum transitions are discussed in Chap. 6. Chapter 7 discusses the effects of
magnetic ordering in systems of identical particles with arbitrary spin.
Part IV
As explained in Quantum Computational Chemistry, Chap. 6 (Springer, 2018),
configuration interaction based calculation methods sometimes predict wrong elec-
tronic structure for transition metal compounds. However, it has been widely accepted
that coupled cluster method is accurate calculation method for organic molecular
system. Recent developments are introduced in Chap. 8.
Finally, I would like to thank Dr. Sinichi Koizumi and Springer staffs. This book
will give you tips for starting new types of research projects thorough touching
cutting-edge quantum science.
Kobe, Japan Taku Onishi
A Happy Day 2022
Contents
Quantum Electronic Structure
Quantum Spin Memory Using Inverse Copper Oxide
Cluster—Spin Configurations Unpredicted from Ligand Field
Theory ........................................................... 3
Taku Onishi
Characteristic Fermi Surface Properties in f-Electron Systems ........ 21
Yoshichika O¯nuki, Rikio Settai, Yoshinori Haga, Tetsuya Takeuchi,
Masato Hedo, and Takao Nakama
Quantum Dynamics
Chemical Reaction Kinetics and Dynamics Re-Considered:
Exploring Quantum Stereodynamics—From Line to Plane
Reaction Pathways and Concerted Interactions ...................... 67
Toshio Kasai, King-Chuen Lin, Po-Yu Tsai, Masaaki Nakamura,
Dock-Chil Che, Federico Palazzetti, and Balaganesh Muthiah
Quantum Theory
Solution for Lithium Problem from Supersymmetric Standard
Model ............................................................ 159
Joe Sato, Yasutaka Takanishi, and Masato Yamanaka
Elements of Theory of Angular Moments as Applied to Diatomic
Molecules and Molecular Spectroscopy .............................. 207
V. K. Khersonsky and E. V. Orlenko
Emission and Absorption of Photons in Quantum Transitions.
Coherent States ................................................... 349
E. V. Orlenko and V. K. Khersonsky
vii
viii Contents
Magnetic Ordering in a System of Identical Particles
with Arbitrary Spin ............................................... 405
E. V. Orlenko, V. K. Khersonsky, and F. E. Orlenko
Quantum Computational Method
Basis Set Convergence and Extrapolation of Connected Triple
Excitation Contributions (T) in Computational Thermochemistry:
The W4-17 Benchmark with Up to k Functions ....................... 467
Jan M. L. Martin
About the Editor
Taku Onishi was born in Kobe, Japan. He is quantum chemist who graduated
from Department of Chemistry, Osaka University, Japan in 1998. He gained Master
degree in 2000, and Ph.D. in 2003, both from Department of Chemistry, Osaka
University, Japan. In 2003, he took up academic tenure as assistant professor in
Graduate School of Engineering, Mie University, Japan. During 2010–2011, he
stayed at Centre for Theoretical and Computational Chemistry (CTCC), University
of Norway as Excellent Young Researcher Overseas Visit Program, Japan Society
for the Promotion of Science. Since 2010, he has been a guest researcher of Depart-
ment of Chemistry, University of Oslo, Norway. In 2021, the title of guest professor
was given from University of the Ryukyus, Japan. He has served on international
scientific activities: a Member of Royal Society of Chemistry; Chair of the Quantum
Science (QS) Symposium; a position on the science committee of the International
Conference of Computational Methods in Sciences and Engineering (ICCMSE); a
member of the editorial board of Cogent Engineering, the Journal of Computational
Methods in Sciences and Engineering (JCMSE). He has reviewed many interna-
tional proceedings, books, and journals in various research fields of chemistry and
physics. For example, AIP conference proceedings, Progress in Theoretical Chem-
istry and Physics, Cogent Chemistry, Physical Chemistry Chemical Physics, Molec-
ular Physics, Dalton Transaction, The Journal of Physical Chemistry Letters, Journal
of Computational Chemistry, International Journal of Quantum Chemistry, Journal of
Solid State Chemistry, Solid State Ionics, Chemistry of Materials, Materials Chem-
istry and Physics, Chemical Engineering Journal, Chemical Physics, ACS catalysis,
Applied Surface Science, Chemical Physics, Chemical Physics Letters, Chirality,
Applied Surface Science, ACS catalysis, Biochimica et Biophysica Acta—Proteins
and Proteomics, AIP advances, The Journal of Organic Chemistry, New Journal of
Chemistry, etc.
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Quantum Electronic Structure