Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by S

Description: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by S. Langhoff The theoretical chemist is accustomed to judging the success of a theoretical prediction according to how well it agrees with an experimental measurement. Since the object of theory is the prediction of the results of experiment, that would appear to be an entirely satisfactory state ofaffairs. However, ifit is true that "the underlying physicallaws ...for the whole ofchemistryare ...completely known" (1), thenit shouldbepossible,atleastinprinciple, topredict theresults of experiment moreaccurately than they canbe measured. Ifthe theoreticalchemist could obtain exact solutions ofthe Schrodinger equation for many-body systems, then the experimental chemist would soon become accustomed to judging the success ofan experimental measurement by how well it agrees with a theoretical prediction. In fact, it is now possible to obtainexact solutions ofthe Schrodinger equation for systems ofa few electrons(2-8). These systems include the molecular ion Ht, the molecule H , the reaction intermediate H-H-H, the unstable pair H-He, the 2 stable dimer He2 and the trimer He3.The quantum Monte Carlo method used in solving the time-independent Schrodinger equation for these systems is exact in that it requires no physical or mathematical assumptions beyond those of the Schrodinger equation. As in most Monte Carlo methods there is a statistical or sampling error which is readily estimated. FORMAT Paperback LANGUAGE English CONDITION Brand New Table of Contents 1 Exact Quantum Chemistry by Monte Carlo Methods.- 47 Achieving Chemical Accuracy with Coupled-Cluster Theory.- 109 Magnetic Hyperfine Coupling Constants in Free Radicals.- 139 Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies.- 173 Accurate Theoretical Studies of Small Elemental Clusters.- Electronic Spectroscopy of Diatomic Molecules.- 261 Theoretical Spectoscopy of Small Molecules: Ab Initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules.- Theoretical Studies of the Electronic Spectra of Organic Molecules. Promotional Springer Book Archives Long Description The theoretical chemist is accustomed to judging the success of a theoretical prediction according to how well it agrees with an experimental measurement. Since the object of theory is the prediction of the results of experiment, that would appear to be an entirely satisfactory state ofaffairs. However, ifit is true that "the underlying physicallaws ... for the whole ofchemistryare ... completely known" (1), thenit shouldbepossible,atleastinprinciple, topredict theresults of experiment moreaccurately than they canbe measured. Ifthe theoreticalchemist could obtain exact solutions ofthe Schrodinger equation for many-body systems, then the experimental chemist would soon become accustomed to judging the success ofan experimental measurement by how well it agrees with a theoretical prediction. In fact, it is now possible to obtainexact solutions ofthe Schrodinger equation for systems ofa few electrons(2-8). These systems include the molecular ion Ht, the molecule H , the reaction intermediate H-H-H, the unstable pair H-He, the 2 stable dimer He2 and the trimer He3. The quantum Monte Carlo method used in solving the time-independent Schrodinger equation for these systems is exact in that it requires no physical or mathematical assumptions beyond those of the Schrodinger equation. As in most Monte Carlo methods there is a statistical or sampling error which is readily estimated. Details ISBN9401040877 Publisher Springer Series Understanding Chemical Reactivity Year 2012 ISBN-10 9401040877 ISBN-13 9789401040877 Format Paperback Publication Date 2012-10-12 Imprint Springer Place of Publication Dordrecht Country of Publication Netherlands DEWEY 541.28 Short Title QUANTUM MECHANICAL ELECTRONIC Language English Media Book Series Number 13 Pages 449 Illustrations V, 449 p. DOI 10.1007/978-94-011-0193-6 Author S. Langhoff Edited by S. Langhoff Edition Description Softcover reprint of the original 1st ed. 1995 Alternative 9780792332640 Audience Professional & Vocational We've got this At The Nile, if you're looking for it, we've got it. With fast shipping, low prices, friendly service and well over a million items - you're bound to find what you want, at a price you'll love! TheNile_Item_ID:141821822;

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