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Electronic structure modeling; connections between theory and software. (CD-ROM included).


Electronic structure modeling; connections between theory and software. (CD-ROM included)

Trindle, Carl and Donald Shillady.

CRC / Taylor & Francis


484 pages




While becoming a fairly mature (but still dynamic) field amongst specialists, computational chemistry is also popular in the modeling of electronic structures. Focusing on quantum chemistry opens the field to non-specialists with theoretical methods as well as model calculations. Trindle (chemistry, Brown College) and Shillady (chemistry emeritus, Virginia Commonwealth U.) step through one-dimensional quantum mechanics in a short review, then explain matrices, representations and electronic structure modeling; methods of approximation and the self-consistent field (SCF) method; Gaussian-Lobe basis sets; a simple molecular orbital (MO) program; geometric optimization and vibrational frequencies by SCF,; configuration interaction and potential curves; perturbation theory; highly accurate methods (coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo); modeling the Coulomb hole, density functional theory, calculation of nuclear magnetic resonance shielding or shifts, the representation of electronically excited states; and circular dichroism and optical rotary dispersion.

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Publication:SciTech Book News
Article Type:Book review
Date:Sep 1, 2008
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