Next Generation Quantum Theory of Atoms in Molecules PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Next Generation Quantum Theory of Atoms in Molecules PDF full book. Access full book title Next Generation Quantum Theory of Atoms in Molecules by Samantha Jenkins. Download full books in PDF and EPUB format.
Author: Samantha Jenkins
Publisher: Springer Nature
ISBN: 9819903297
Category : Science
Languages : en
Pages : 237
Get Book Here
Book Description
This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
Author: Samantha Jenkins
Publisher: Springer Nature
ISBN: 9819903297
Category : Science
Languages : en
Pages : 237
Get Book Here
Book Description
This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309102707
Category : Science
Languages : en
Pages : 245
Get Book Here
Book Description
As part of the Physics 2010 decadal survey project, the Department of Energy and the National Science Foundation requested that the National Research Council assess the opportunities, over roughly the next decade, in atomic, molecular, and optical (AMO) science and technology. In particular, the National Research Council was asked to cover the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. Controlling the Quantum World, discusses both the roles and challenges for AMO science in instrumentation; scientific research near absolute zero; development of extremely intense x-ray and laser sources; exploration and control of molecular processes; photonics at the nanoscale level; and development of quantum information technology. This book also offers an assessment of and recommendations about critical issues concerning maintaining U.S. leadership in AMO science and technology.
Author: Juan I. Rodriguez
Publisher: Elsevier
ISBN: 0323908926
Category : Science
Languages : en
Pages : 570
Get Book Here
Book Description
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Author: National Academies of Sciences, Engineering, and Medicine
Publisher: National Academies Press
ISBN: 0309499542
Category : Science
Languages : en
Pages : 315
Get Book Here
Book Description
The field of atomic, molecular, and optical (AMO) science underpins many technologies and continues to progress at an exciting pace for both scientific discoveries and technological innovations. AMO physics studies the fundamental building blocks of functioning matter to help advance the understanding of the universe. It is a foundational discipline within the physical sciences, relating to atoms and their constituents, to molecules, and to light at the quantum level. AMO physics combines fundamental research with practical application, coupling fundamental scientific discovery to rapidly evolving technological advances, innovation and commercialization. Due to the wide-reaching intellectual, societal, and economical impact of AMO, it is important to review recent advances and future opportunities in AMO physics. Manipulating Quantum Systems: An Assessment of Atomic, Molecular, and Optical Physics in the United States assesses opportunities in AMO science and technology over the coming decade. Key topics in this report include tools made of light; emerging phenomena from few- to many-body systems; the foundations of quantum information science and technologies; quantum dynamics in the time and frequency domains; precision and the nature of the universe, and the broader impact of AMO science.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
Get Book Here
Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: Peter W. Atkins
Publisher: Oxford University Press
ISBN: 0199541426
Category : Science
Languages : en
Pages : 552
Get Book Here
Book Description
This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Author: National Research Council
Publisher: National Academies Press
ISBN: 0309073421
Category : Science
Languages : en
Pages : 203
Get Book Here
Book Description
Physics at the beginning of the twenty-first century has reached new levels of accomplishment and impact in a society and nation that are changing rapidly. Accomplishments have led us into the information age and fueled broad technological and economic development. The pace of discovery is quickening and stronger links with other fields such as the biological sciences are being developed. The intellectual reach has never been greater, and the questions being asked are more ambitious than ever before. Physics in a New Era is the final report of the NRC's six-volume decadal physics survey. The book reviews the frontiers of physics research, examines the role of physics in our society, and makes recommendations designed to strengthen physics and its ability to serve important needs such as national security, the economy, information technology, and education.
Author: G.M. Tino
Publisher: IOS Press
ISBN: 161499448X
Category : Science
Languages : en
Pages : 807
Get Book Here
Book Description
Since atom interferometers were first realized about 20 years ago, atom interferometry has had many applications in basic and applied science, and has been used to measure gravity acceleration, rotations and fundamental physical quantities with unprecedented precision. Future applications range from tests of general relativity to the development of next-generation inertial navigation systems. This book presents the lectures and notes from the Enrico Fermi school "Atom Interferometry", held in Varenna, Italy, in July 2013. The aim of the school was to cover basic experimental and theoretical aspects and to provide an updated review of current activities in the field as well as main achievements, open issues and future prospects. Topics covered include theoretical background and experimental schemes for atom interferometry; ultracold atoms and atom optics; comparison of atom, light, electron and neutron interferometers and their applications; high precision measurements with atom interferometry and their application to tests of fundamental physics, gravitation, inertial measurements and geophysics; measurement of fundamental constants; interferometry with quantum degenerate gases; matter wave interferometry beyond classical limits; large area interferometers; atom interferometry on chips; and interferometry with molecules. The book will be a valuable source of reference for students, newcomers and experts in the field of atom interferometry.
Author: Linus Pauling
Publisher: Courier Corporation
ISBN: 0486134938
Category : Science
Languages : en
Pages : 500
Get Book Here
Book Description
Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.
Author: United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Publisher:
ISBN:
Category : Energy development
Languages : en
Pages : 3046
Get Book Here
Book Description
