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Topic: Quantum chemistry


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  Overview of Quantum Chemistry
There are a number of good on-line reviews, my favorite being the materials developed by David Sherrill at the Center for Computational Quantum Chemistry.
"Quantum Mechanics" at the Wilson Institute, University of California, San Diego.
The quantum model says that electrons are not particles, but have wavelike characteristics.
www.shodor.org /chemviz/overview/quantum.html   (573 words)

  
  The Philosophy of Computational Quantum Chemistry
The theory of computational quantum chemistry may be briefed as follow: A molecule in a particular electronic state may exist with various configurations of its nuclei, each configuration in spaces corresponding to a particular potential energy of the system.
In the regards of the applicability of quantum mechanics to chemistry, some chemists4 argued that molecular structure is a classical idea, foreign to the principles of pioneer quantum mechanics that neither gives a correct nor a consistent description of molecules (due to the Born-Oppenheimer approximation).
Interestingly, the successes of computational quantum chemistry coincident with the fallen of the received view of (positivistic) philosophy of science and the rising of 'new philosophy of science', among which the semantic conception (model-theoretic view) of theories is most widely held now[8,9].
www.quantum-chemistry-history.com /Hist_Dat/Buyong/The-Philosophy-of-Computational-Quantum-Chemistry.htm   (3964 words)

  
  Quantum Theory - Mechanics - Crystalinks
Quantum mechanics is a fundamental branch of theoretical physics that replaces Newtonian mechanics and classical electromagnetism at the atomic and subatomic levels.
Quantum mechanics is a more fundamental theory than Newtonian mechanics and classical electromagnetism, in the sense that it provides accurate and precise descriptions for many phenomena that these "classical" theories simply cannot explain on the atomic and subatomic level.
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.
www.crystalinks.com /quantum1.html   (4216 words)

  
 Quantum chemistry Summary
Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry.
Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields.
The foundation of quantum mechanics and quantum chemistry is the wave model, in which the atom is a small dense, positively charged nucleus surrounded by electrons.
www.bookrags.com /Quantum_chemistry   (2643 words)

  
 Chemistry - Engineering - a Wikia wiki   (Site not responding. Last check: )
Chemistry (in Greek: χημεία) is the science of matter that deals with the composition, structure, and properties of substances and with the transformations that they undergo.
Chemistry is in some ways physics on a larger scale and in some ways is biology or geology on a smaller scale.
The chemistry taught at the high school or early college level is often called "general chemistry" and is intended to be an introduction to a wide variety of fundamental concepts and to give the student the tools to continue on to more advanced subjects.
engineering.wikia.com /wiki/Chemistry   (2062 words)

  
 Chemistry International -- Newsmagazine for IUPAC
Chemistry for example, may be essentially governed by the laws of quantum mechanics, but in order to study the nature and transformation of matter at the appropriate chemical level, one needs to appeal to laws of science other than just quantum mechanics.
Chemistry on the other hand shares many aspects with physics and biology and so philosophers persuaded themselves that a special study of how chemistry is different was not warranted.
Eric Scerri is a lecturer in the Chemistry and Biochemistry Department at UCLA and is the editor in chief of Foundations of Chemistry.
www.iupac.org /publications/ci/2003/2503/2_philosophy.html   (1869 words)

  
 What is Physical Chemistry
Physical chemistry is also essential for developing and interpreting the modern techniques used to determine the structure and properties of matter, such as new synthetic materials and biological membranes.
Physical chemistry is the study of the physical basis of phenomena related to the chemical composition and structure of substances.
Physical chemistry is not so much concerned with the description of chemical substances and their reactions-this is the concern of organic and inorganic chemistry-as with theoretical principles and with quantitative problems.
www.depauw.edu /acad/chemistry/bgourley/Reseach/what_is_physical_chemistry.htm   (1447 words)

  
 Quantum Chemistry
Quantum chemistry is highly mathematical in nature, and the language used to describe quantum chemical methods more often relates to equations than to chemical concepts.
This section is designed to serve as a starting point for acquiring a working knowledge of the current generation of quantum chemical methods.
The properties of waves in a string clamped at both ends (clamped string) are analogous to some of the important basic quantum mechanical properties of atoms and molecules.
cmm.info.nih.gov /modeling/guide_documents/quantum_mechanics_document.html   (3025 words)

  
 International Journal of Quantum Chemistry
IJQC was founded in 1967 by Professor Per-Olov Löwdin, who established, consolidated and successfully developed the Journal as Editor-in-Chief until he passed away on October 6, 2000.
Since the start the editing of the Journal was carried out by members of the Quantum Chemistry Group and particularly important contributions to its growth was given by the late Professor Jean-Louis Calais, who served as Uppsala Editor during 1967-1995.
The publication policies of IJQC are regulated by an International Editorial Board, which serve for five years on a rotating basis.
www.kvac.uu.se /swe/ijqc   (159 words)

  
 Wiley::Quantum Chemistry Workbook: Basic Concepts and Procedures in the Theory of the Electronic Structure of Matter
Moving from pure principles to real applications, the Quantum Chemistry Workbook is a step-by-step study guide to the inner workings of nature's fundamental systems: free atoms, small molecules, polymers, and crystals.
An essential companion to any textbook on chemistry and physics, the Quantum Chemistry Workbook is ideal for professors interested in giving students a firm grasp of the working basics of the science.
For students and professionals interested in pursuing the fundamentals of quantum chemistry on their own, the Workbook is an incomparable introduction and study tool.
www.wiley.com /WileyCDA/WileyTitle/productCd-0471594350.html   (352 words)

  
 Wiley::International Journal of Quantum Chemistry
Quantum Chemistry has its origin in the study of the covalent bond of the hydrogen molecule by Heitler and London in 1927.
Quantum Chemistry is a discipline concerned with the quantum mechanical description of the structure and dynamics of atoms, molecules, and condensed matter.
The Quantum Chemists have contributed to the progress of new theoretical fields in chemical physics, chemistry, and the material sciences and have in turn been energized by these disciplines.
eu.wiley.com /WileyCDA/WileyTitle/productCd-QUA.html   (583 words)

  
 Press Release: The 1998 Nobel Prize in Chemistry
The growth of quantum mechanics in physics at the beginning of the 1900s opened new possibilities, but applications within chemistry were long in coming.
Quantum chemistry is today used within all branches of chemistry and molecular physics.
Quantum chemistry is used nowadays in practically all branches of chemistry, always with the aim of increasing our knowledge of the inner structure of matter.
nobelprize.org /nobel_prizes/chemistry/laureates/1998/press.html   (1806 words)

  
 Quantum Chemistry   (Site not responding. Last check: )
The three key features of quantum mechanics are the (a) Wave-particle duality, (b) Quantization and the (c) Planck constant.
(b) The theory of quantum mechanics states that energy of a particle or wave is quantised, that is, energy has a finite or discrete energy specific to the particular system.
An amount of the finite energy is referred to a quantum of energy.
www-users.york.ac.uk /~srms500/siti.org.uk/notes/quantum.html   (264 words)

  
 quantum chemistry, chemical informatics, computational chemistry - James F. Wright, PhD
Quantum Chemistry is the field of science that studies the theoretical (quantum mechanical) aspects of molecules.
Fast Personal Computers and new Quantum Chemistry software has allowed complex molecular studies to be performed that could only be dreamed about 30 years ago.
Semi-Empirical Quantum Mechanics methods use a rigorous quantum mechanical formulation combined with the use of empirical parameters obtained from comparison with experiment.
www.drjfwright.com /c/quantumchemistry.html   (840 words)

  
 Graduate Courses - Chemistry Department - University of Chicago
These concepts are used in surveying the chemistry of inorganic compounds from the standpoint of quantum chemistry, chemical bonding principles, and the relationship between stucture and reactivity.
The descriptive chemistries of the main-group elements and the transition metals are surveyed from a synthetic perspective, and reaction chemistry of inorganic molecules is systematically developed.
Key underlying concepts from organometallic chemistry and polymer science are introduced as appropriate, and the properties and applications of important polymers produced by metal catalysis are discussed.
chemistry.uchicago.edu /gradcourses.shtml   (1015 words)

  
 Quantum Chemistry Chem6312
The level of the course will be fairly rigorous and I assume that students have had some exposure to quantum mechanics at the undergraduate level--typically in Physical Chemistry, and are competitent in linear algebra, calculus, and solving elementary differential equations.
The field of quantum chemistry seeks to provide a rigorous description of chemical processes at its most fundimental level.
Students are expected to be familiar with the basic results of quantum mechanics at the level presented in junior or senior level physical chemistry.
k2.chem.uh.edu /quantum   (745 words)

  
 Quantum Numbers   (Site not responding. Last check: )
model was a one-dimensional model that used one quantum number to describe the electrons in the atom.
Quantum Chemistry: Describes the way atoms combine to form molecules and the way molecules interact with one another, using the rules of quantum physics.
One of the key insights in quantum chemistry is that, because an electron is not a classical particle located at a definite point in space, even a single electron can "surround" the nucleus of an atom, filling a volume roughly as big as the whole atom.
www.howe.k12.ok.us /~jimaskew/cquantum.htm   (955 words)

  
 Research News: Closing In On Quantum Chemistry
Simulated quantum calculations of the ground-state energies of water (H 2O) and lithium hydride (LiH) are the first of this kind ever done for specific molecules.
Head-Gordon is a staff scientist in Berkeley Lab's Chemical Sciences Division and a professor of chemistry at UC Berkeley; Aspuru-Guzik is a postdoctoral fellow and Dutoi a graduate student in the Head-Gordon group.
Using quantum algorithms on a quantum computer, however, the number of calculations (and thus the time) grows only polynomially — faster than linearly, but still "efficiently" — as the size of the basis set grows.
www.lbl.gov /Science-Articles/Archive/CSD-quantum-chemistry.html   (1159 words)

  
 [No title]
It is intended to supplement the discussion of hydrogen and many-electron orbitals commonly found in general chemistry text books with a deeper understanding of the underlying physical principles.
The relationship between classical and quantum mechanics is explored to illustrate how physical objects can be viewed both as a particle and a wave.
To the third tutorial: An introduction to quantum mechanics.
www.chemistry.ohio-state.edu /betha/qm   (124 words)

  
 Quantum 1 Modules - Quantum Chemistry Modules
Quantum mechanical simulations are based on the laws of quantum mechanics rather than classical physics.
Quantum mechanical methods are characterized by their various mathematical approximations to its solution.
DFT (density functional theory) methods--Similar to other quantum chemistry methods (semiempirical or ab initio), DFT aims at predicting molecular (or solid) geometrical structures and electronic properties, Unlike the other methods, DFT assumes that the electron density, not the wavefunction, is the fundamental quantity that determines properties of molecular or solid systems.
www.chem.cmu.edu /courses/09-560/docs/msi/quantum/2_Overview.html   (3632 words)

  
 Quantum Chemistry   (Site not responding. Last check: )
Welcome to the applet project underway at UW-Madison's Interactive Chemistry.
I hope you've tried the Virtual Titrator, and if not, try it already...
It currently plots only the wave equation, though soon it shall also graph the electron probabilistic density curve for the row of elements.
hamers.chem.wisc.edu /chapman/Quantum   (85 words)

  
 CSM: Computational Chemical Sciences
Quantum Mechanics in Chemistry combines both introductory and modern quantum chemistry in a single volume.
Unlike similar books, which concentrate on quantum physics and provide only brief examples of chemical applications, this unique work focuses on the topics a chemist needs to know.
It provides an introduction to the fundamentals of quantum mechanics as they apply to chemistry, then moves on to the more modern aspects of the field, which are very important in industry and are not emphasized in any other book.
www.csm.ornl.gov /comp_chemistry/ChemText.html   (152 words)

  
 Welcome to the Chemistry 461 Home Page
This is the second of the three-term physical chemistry sequence Chemistry 260/461/463.
Chemistry 461 builds on the introduction to quantum mechanics that was begun in Chemistry 260.
The concepts of quantum theory are applied to molecular spectroscopy and nuclear magnetic resonance.
www.umich.edu /~chem461   (170 words)

  
 Organic Chemistry at Penn State: Quantum Primer I   (Site not responding. Last check: )
The square of this function (sometimes with a twist that can wait till quantum chemistry course) represents probability of finding an electron in a minuscule amount of space around that point (the point itself has no volume, so we use this volume element, dx, dy, dz, for those mathematically inclined).
It is a quantum property that does not have a macroscopic equivalent.
We color-code (or use other graphical labels) the border surface with the sign of the wavefunction itself (despite the fact that often we really plot its square), because it is the wavefunction (and its sign) that is important when two orbitals start interacting.
courses.chem.psu.edu /chem38/quantum/quantum.html   (3202 words)

  
 Chapter 5. Quantum chemistry in Molecular Modeling
Quantum chemistry is based on the postulates of Quantum Mechanics.
In quantum chemistry, the system is described by a wavefunction which can be found by solving the Schrödinger equation.
In general, one should apply quantum chemistry for "small" systems, which can be treated at a very high level, when electronic properties are sought (electric moments, polarizabilities, shielding constants in NMR and ESR, etc.) and for "non-standard" structures, for which no valid molecular mechanics parameters are available.
www.cmbi.kun.nl /~borkent/compcourse/fred/ch5.html   (791 words)

  
 ScienceDaily: Closing In On Quantum Chemistry
Simulated quantum calculations of the ground-stateenergies of water (H 2O) and lithium hydride (LiH) are the first ofthis kind ever done for specific molecules.
Head-Gordon is a staffscientist in Berkeley Lab's Chemical Sciences Division and a professorof chemistry at UC Berkeley; Aspuru-Guzik is a postdoctoral fellow andDutoi a graduate student in the Head-Gordon group.
Using quantum algorithms on a quantumcomputer, however, the number of calculations (and thus the time) growsonly polynomially faster than linearly, but still "efficiently" asthe size of the basis set grows.
www.sciencedaily.com /releases/2005/09/050909075405.htm   (1503 words)

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