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	Quantum chemistry - Wikipedia, the free encyclopedia
		Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics to problems in chemistry.
		Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both sciences.
		The foundation of quantum chemistry is the wave model of the atom as a small dense positively charged nucleus surrounded by electrons.
	en.wikipedia.org /wiki/Quantum_chemistry (770 words)

	Learn more about Quantum mechanics in the online encyclopedia. (Site not responding. Last check: 2007-09-14)
		Quantum mechanics has also been adopted as the underlying theory of many fields of physics and chemistry, including condensed matter physics, quantum chemistry, and particle physics.
		For instance, the well-known model of the quantum harmonic oscillator uses an explicitly non-relativistic expression for the kinetic energy of the oscillator, and is thus a quantum version of the classical harmonic oscillator.
		The quantum field theory of the strong nuclear force is quantum chromodynamics, which describes the interactions of the subnuclear particles, the quarks and gluons.
	www.onlineencyclopedia.org /q/qu/quantum_mechanics_1.html (2428 words)

	Quantum mechanics (Site not responding. Last check: 2007-09-14)
		It is the underlying framework of many fields of physics and chemistry, including condensed matter physics, quantum chemistry, and particle physics.
		Another quantum effect is the uncertainty principle, which is the phenomenon that consecutive measurements of two or more observables may possess a fundamental limitation on accuracy.
		The time evolution of a quantum state is described by the Schrödinger equation, in which the Hamiltonian, the operator corresponding to the total energy of the system, generates the time evolution.
	www.sciencedaily.com /encyclopedia/quantum_mechanics_1 (2832 words)

	Quantum chemistry (Site not responding. Last check: 2007-09-14)
		Quantum chemistry is the application of Quick Facts about: quantum mechanics The branch of quantum physics that accounts for matter at the atomic level;...
		Relativistic quantum chemistry Relativistic quantum chemistry is a branch of quantum chemistry that applies relativistic mechanics to electron.
		The task of quantum chemistry is to exploit this knowledge to describe the...
	www.englishsavvy.com /quantum-chemistry.html (750 words)

	Relativistic quantum chemistry - Wikipedia, the free encyclopedia
		Relativistic quantum chemistry is a branch of quantum chemistry that applies relativistic mechanics, and, in particular the Dirac equation or approximation to it (e.g., at the lowest level, the Pauli equation), to electron dynamics and chemical bonding, especially the behavior of the heavier elements of the periodic table.
		Many of the chemical and physical differences between the 6th Row (Cs-Rn) and the 5th Row (Rb-Xe) arise from the larger relativistic effects for the former.
		These relativistic effects are particularly large for gold and its neighbours, platinum and mercury.
	en.wikipedia.org /wiki/Relativistic_quantum_chemistry (122 words)

	RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY
		Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases.
		It is only in the past 20—25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.
		With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts’ reviews of the methods and algorithms.
	www.worldscibooks.com /chemistry/5433.html (441 words)

	Relativistic Effects in Chemistry, Part A, Theory and Techniques and Relativistic Effects in ...
		Today, making use of the theory in a relativistic analysis of heavy molecules, that is, computing the properties and nature of electrons, is the work of chemists intent on exploring the mysteries of minute particles.
		The first work of its kind, Relativistic Effects in Chemistry details the computational and analytical methods used in studying the relativistic effects in chemical bonding as well as the spectroscopic properties of molecules containing very heavy atoms.
		Chapter 5 describes relativistic symmetry using the double group symmetry of molecules and the classification of relativistic electronic states and is of special importance to chemists or spectroscopists interested in computing or analyzing electronic states of molecules containing very heavy atoms.
	www.ecampus.com /bk_detail.asp?isbn=047130400X&referrer=yah04 (305 words)

	OSU Department of Chemistry Faculty Member (Site not responding. Last check: 2007-09-14)
		Relativistic effects, primarily the spin-orbit interaction, must be treated adequately in such molecules, but the use of completely relativistic quantum mechanical methods is not feasible.
		Methods based on replacing the electron repulsion and spin-orbit interactions of inner-shell electrons by relativistically derived core potentials have proved to be both fea sible and accurate, however.
		With the use of the double -group symmetry properties as well, we now treat relativistic effects on the bonding, spectroscopic, and photodisso ciation properties of polyatomic molecules containing even the heaviest atoms.
	www.chemistry.ohio-state.edu /cgi/brochure?Faculty=pitzer (429 words)

	Lecture M. Filatov (Site not responding. Last check: 2007-09-14)
		Organic materials, which can be computationally handled with traditional non-relativistic quantum chemical methods, constitute a large part of the molecular materials science.
		In the tradition of the Theoretical Chemistry at Groningen and other Dutch universities, we have developed relativistic quantum chemical methods for their application in computational materials science.
		Examples comprise the description of highly radioactive compounds and superheavy elements, the use of relativistic theory for computer assisted drug design, and the solution of a forty year old experimental problem from mercury chemistry.
	www.rug.nl /msc/news/seminars/20041130FilatovM!print (289 words)

	PCCP Articles (Site not responding. Last check: 2007-09-14)
		A multiconfigurational approach to the quantum chemistry of heavy element compounds is described.
		Relativistic effects are treated in two steps, both based on the Douglas—Kroll Hamiltonian.
		Illustrative results are presented for the main group atoms (spin—orbit splittings), the electronic spectrum of the iridium atom, the ground state of Tl and Pb, and for the electronic spectrum of PbO.
	www.rsc.org /Publishing/Journals/CP/article.asp?doi=b401472n (165 words)

	6.2 Periodic Trends in the Main Group (Site not responding. Last check: 2007-09-14)
		While relativistic effects can be chemically significant for molecular species containing even third row transition metals, property predictions for even the ground state are often complicated by the presence of many close lying states.
		One useful gauge of the magnitude of the well-established relativistic s and p orbital shrinkage and d orbital expansion for the main group elements is given by the difference in the expectation values of R between the HF and DHF models for these elements.
		Another test of the necessity of employing a relativistic description of the electronic structure is the magnitude of the contribution of the small component of the wavefunction.
	zopyros.ccqc.uga.edu /~kellogg/docs/rltvt/node28.html (765 words)

	PhilSci Archive - Year: 2002
		Bigaj, Tomasz (2002) Counterfactuals and non-locality of quantum mechanics.
		Bub, Jeffrey and Clifton, Rob and Halvorson, Hans (2002) Characterizing quantum theory in terms of information-theoretic constraints.
		Shan, Gao (2002) Quantum mechanics and discontinuous motion of particles.
	philsci-archive.pitt.edu /view/year/2002.html (2454 words)

	Exploring Aspects of Computational Chemistry: Concepts and Execrcises (Site not responding. Last check: 2007-09-14)
		This volume of Exploring Aspects of Computational Chemistry: Concepts gives a broad outline of the theory of several important areas of ab initio molecular and polymer quantum chemistry, and its application in chemical research.
		Taken together, the two volumes provide a practical introduction to computational quantum chemistry, with the emphasis on analysis and understanding, and bridging the gap between abstract theory and the tendency towards fl-box computational codes.
		Taken together, the twin volumes of Exploring Aspects of Computational Chemistry: Concepts and Exercises provide a practical introduction to computational quantum chemistry, with the emphasis on analysis and understanding, and aim to bridge the gap between abstract theory and the tendency towards fl-box computational codes.
	www.chimie.fundp.ac.be /cta/eacc/eacc.html (540 words)

	Relativistic Quantum Chemistry Software
		Relativistic quantum chemistry software is very helpful for understanding spectroscopic data, energetic data, and reaction rate processes of chemical species containing heavy atoms.
		Collaborators on our basic quantum chemistry codes (Columbus suite) are Hans Lischka (University of Vienna) and Ron Shepard (Argonne National Laboratory).
		Thus we are working on the porting to other types of computers and will then continue and expand the testing of relativistic calculations.
	www.osti.gov /scidac/updatespitzer.html (593 words)

	Relativistic Quantum Chemistry
		Despite the advance of density functional theory and coupled-cluster methods in quantum chemistry, configuration interaction (CI) methods remain an indispensable and general tool to determine the electronic structure and the correlation energy especially of open-shell atoms and molecules.
		Our primal motivation is to draw general heavy-element species (including lanthanide and actinide compounds) into the reach of relativistic CI methods by a refined definition of active orbital/spinor spaces and a direct implementation allowing for large-scale applications.
		Relativistic MCSCF theory allows for the treatment of molecules containing heavy atoms and exhibiting near-degeneracy configurations (static correlation) in their electronic valence.
	www.theochem.uni-duesseldorf.de /forschung/text.relqc.en.txt (843 words)

	School of Chemistry - Uzi Kaldor
		Relativistic quantum chemistry: The structure, spectrum and chemistry of heavy atoms and molecules containing them is strongly modified by relativistic effects.
		Thus, the level structure of the gold atom is significantly different from that of copper and silver, and its molecules show different properties due to relativity (the bond length of AuH is reduced by 15% and its binding energy increased by 60% because of relativistic effects).
		Kaldor and B. Hess, "Relativistic All-Electron Coupled-Cluster Calculations on the Gold Atom and Gold Hydride in the Framework of the Douglas-Kroll Transformation", Chem.
	www.tau.ac.il /chemistry/kaldor (380 words)

	ELX.com.au (Australia) - Relativistic Effects in Heavy-element Chemistry & Physics, Bernd A. Hess (Editor) - ISBN ... (Site not responding. Last check: 2007-09-14)
		Thus, in many respects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds.
		Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics.
		Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and theory and experiment on the other.
	www.elx.com.au /item/0470841389 (417 words)

	Takeshi Yanai
		His current research project is development of a fast, accurate numerical computation method for quantum chemistry with multiresolution analysis in multiwavelet bases.
		He is also a main developer of UTChem, a non-relativistic/relativistic quantum chemistry ab initio program package, which is a part of his post-graduate study at Hirao's group, University of Tokyo.
		Yanai, R. Harrison, and N. Handy,"Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient potentials," Mol.
	www.csm.ornl.gov /ccsg/html/staff/yanai.html (439 words)

	Education Quantum Chemistry
		The relationship between classical and quantum mechanics is explored to illustrate how physical objects can be viewed both as a particle and a wave.
		Quantum Chemistry (University of Georgia) - Multimedia Course, Tutorials, Lectures etc. (Text, Images and MPEG's): Slater's Rules; First-order Interacting Space; UGA Hamiltonian; Normal-Ordered Hamiltonian; CI Natural Orbitals; NRCI Comments; RECPs; Loop Structure; Energy Conversions.
		Quantum theory and the atom (University of Colorado) - a well-organized and understandable set of Web pages covering quantum mechanics and its applications, including such practical ones as cat scans and microwave ovens.
	www.infochembio.ethz.ch /links/en/theochem_qc_lehr.html (698 words)

	quantum chemistry - chemical chemistry computational molecular quantum (Site not responding. Last check: 2007-09-14)
		Our goal is to apply the principles of quantum mechanics and electronic structure theory to address problems in physical, organic, inorganic, and biological chemistry.
		The quantum chemistry group (Dr. Irmgard Frank) at the Institute of Physical Chemistry, LMU München, investigates highly reactive systems with first-principles simulations.
		The institute of organic chemistry is part of the Fachbereich Chemie (department of chemistry).
	www.science-index.com /chemistry/topics/quantum-chemistry.html (365 words)

	[No title] (Site not responding. Last check: 2007-09-14)
		We aim to develop and apply the methods of relativistic quantum chemistry to assist in the understanding and prediction of the chemistry of actinide and lanthanide compounds.
		Few such studies are available for rigorous relativistic methods and fewer still for systems containing actinides.
		Our implementation of relativistic quantum chemical methods on massively parallel computers will provide capabilities for modeling heavy-element compounds similar to those currently available for light-element compounds.
	www.nersc.gov /news/annual_reports/annrep97/harrison.html (424 words)

	Mirago : Science: Chemistry: Computational: Ab Initio and Density Functional
		Introduction to Relativistic Quantum Chemistry - Lecture notes for a course taught at the University of Helsinki.
		Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations - From a 2000 conference sponsored by the John von Neumann Institute for Computing.
		Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) - From a 2000 conference sponsored by the John von Neumann Institute for Computing.
	www.miragorobot.com /scripts/dir.aspx?cat=Top/Science/Chemistry/Computational/Ab_Initio_and_Density_Functional (220 words)

	Lodwin lecture, Abstract
		Methods are being developed to incorporate the next physical level, the Lamb shift or quantum electrodynamics (QED) in molecular calculations [3].
		The actual bottle-necks for better accuracy currently seem to be in handling electron correlation and in having large enough basis sets.
		Several variationally stable approximate relativistic methods have been developed during the last 15 years.
	www.kvac.uu.se /aktuellt/AbsPP031023a.html (181 words)

	Open Directory - Science: Chemistry: Computational: Ab Initio and Density Functional (Site not responding. Last check: 2007-09-14)
		Quantum Simulations of Complex Many-Body Systems: Lecture Notes - From a 2002 conference sponsored by the John von Neumann Institute for Computing.
		Quantum Simulations of Complex Many-Body Systems: Poster Presentations - From a 2002 conference sponsored by the John von Neumann Institute of Computing.
		Relativistic Theory of Atoms and Molecules - Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
	dmoz.org /Science/Chemistry/Computational/Ab_Initio_and_Density_Functional (314 words)

	Wiley-VCH - Gross, Franz - Relativistic Quantum Mechanics and Field Theory (Site not responding. Last check: 2007-09-14)
		In surveying available books on advanced quantum mechanics and field theory, Franz Gross determined that while established books were outdated, newer titles tended to focus on recent developments and disregard the basics.
		Relativistic Quantum Mechanics and Field Theory fills this striking gap in the field.
		Developing the material at a level accessible even to newcomers to quantum mechanics, the book begins with topics that every physicist should know-quantization of the electromagnetic field, relativistic one body wave equations, and the theoretical explanation of atomic decay.
	www.wiley-vch.de /publish/dt/books/newTitles199904/0-471-35386-8/description/?sID=d05b (247 words)

	Computational Chemistry for Nuclear Waste Characterization and Procession: Relativistic Quantum Chemistry of Actinides (Site not responding. Last check: 2007-09-14)
		Computational Chemistry for Nuclear Waste Characterization and Procession: Relativistic Quantum Chemistry of Actinides (R.J. Harrison, PI, PNNL) - multilaboratory, multiuniversity collaboration in first of three years of funding; project emphasizes Grand Challenge applications and the development of relativistically correct software for parallel computers.
		In addition to their role in benchmarking, relativistically correct, all-electron methods are essential when computing properties at the nuclei such as electric field gradients.
		Hundreds of long-running, single-processor jobs were used to optimize all-electron, relativistic, correlation-consistent basis sets for most atoms in the periodic table, with an emphasis on actinides and lanthanides.
	www.emsl.pnl.gov /docs/tms/annual_report1999/1619b-7c.html (998 words)

	Relativistic Quantum Chemistry (Site not responding. Last check: 2007-09-14)
		The quantum chemical description of molecules containing heavy elements requires a relativistic treatment of the electronic degrees of freedom.
		Kinematic corrections are due to the relativistic dependence of the mass of an electron on its velocity.
		Magnetic relativistic effects are caused by the coupling of the spinor degrees of freedom and lead primarily to spin-orbit interaction.
	www.thch.uni-bonn.de /tc/groups/marian/bericht00/node13.html (148 words)

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