By Errol G. Lewars
ISBN-10: 9048138604
ISBN-13: 9789048138609
The moment version of this well known textbook has been revised to enhance causes and so as to add issues which have been no longer featured within the first variation. It additionally comprises prolonged, up to date examples and references. The questions (the hallmark of a real textbook) on the finish of every bankruptcy fall into periods: to check and make stronger the reader’s figuring out, and to motivate deeper concept. As within the first version, all pivotal statements and examples are supported via unique literature references, and those were up to date to 2009 and 2010. Many calculations incorporated by means of the writer serve to demonstrate and to teach the scope of assorted methods.
The major methodologies, e.g molecular mechanics, ab initio, semiempirical, and density sensible concept (DFT), are brought in a ancient context (but with out glossing over clinical element) as the writer believes medical textual content also needs to be a humane exposition and never a set of recipes.
This textbook is meant for undergraduate and graduate scholars operating in computational and theoretical chemistry classes and for researchers in universities and to whom computational chemistry can be helpful. it can be used for self-study or with an instructor.
"Errol Lewars has performed it back. the writer of "Modeling Marvels: Computational Anticipation of Novel Molecules" has written a brand new version of one other of his hugely attention-grabbing and informative books, one who interleaves and interweaves rigorous concept, computational protocol, dare I say "classical chemistry", and biographical snapshots. either the beginner and practitioner will locate a lot to get pleasure from and be informed by way of Lewars' choice to incorporate more uncomplicated questions, more durable questions and solutions that accompany the text." (Prof. Joel F. Liebman, college of Maryland, Baltimore County, UMBC, USA)
Review of 1st variation: “An amazing educational name” – Choice Magazine
Read Online or Download Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics PDF
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Extra info for Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Example text
These are called point groups (Schoenflies point groups) because when symmetry operations (below) are carried out on a molecule (on any object) with symmetry, at least one point is left unchanged. The classification is according to the presence of symmetry elements and corresponding symmetry operations. The main symmetry elements are mirror planes (symmetry planes), symmetry axes, and an inversion center; other symmetry elements are the entire object, and an improper rotation axis. The operation corresponding to a mirror plane is reflection in that plane, the operation corresponding to a symmetry axis is rotation about that axis, and the operation corresponding to an inversion center is moving each point in the molecule along a straight line to that center then moving it further, along the line, an equal distance beyond the center.
The classification is according to the presence of symmetry elements and corresponding symmetry operations. The main symmetry elements are mirror planes (symmetry planes), symmetry axes, and an inversion center; other symmetry elements are the entire object, and an improper rotation axis. The operation corresponding to a mirror plane is reflection in that plane, the operation corresponding to a symmetry axis is rotation about that axis, and the operation corresponding to an inversion center is moving each point in the molecule along a straight line to that center then moving it further, along the line, an equal distance beyond the center.
Rather it appears to scoot over a plateau-shaped region of the PES, retaining a memory (“dynamical information”) of the atomic motions it acquired when it was formed. When this happens there are two (say) intermediates with the same crass geometry, but different atomic motions, leading to different products. The details are subtle, and the interested reader is commended to the relevant literature [9]. 3 The Born–Oppenheimer Approximation A potential energy surface is a plot of the energy of a collection of nuclei and electrons against the geometric coordinates of the nuclei – essentially a plot of molecular energy versus molecular geometry (or it may be regarded as the mathematical equation that gives the energy as a function of the nuclear coordinates).
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics by Errol G. Lewars
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