Titlebook: Handbook of Computational Chemistry; Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K. Reference work 2017Latest edition Springer Interna

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Jerzy Leszczynski,Anna Kaczmarek-Kedziera,Manoj K.Expands and revises a valuable and accessible reference work, now in second edition.Features new sections including chemoinformatics, relativity, and solvents.Presents peer reviewed, semi-empirical, m

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Springer International Publishing Switzerland 2017

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Computational Chemistry: From the Hydrogen Molecule to Nanostructuresd large nuclei-to-electron mass ratio. The fast progress in computer technology revolutionized theoretical chemistry and gave birth to computational chemistry. The computational quantum chemistry provides for experimentalists the ready-to-use tools of new kind offering powerful insight into molecula

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The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanicsamiltonian associated with a given molecular formula that is customarily regarded as representing the molecule in terms of its constituent electrons and nuclei. However molecular structure may be identified provided that some additional chemically motivated assumptions that lead to the clamped nucle

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Adiabatic, Born-Oppenheimer, and Non-adiabatic Approachesons is discussed and the circumstances under which the adiabatic approximation collapses are discussed. It is shown that the solution of the Schr?dinger equation in the adiabatic approximation can be divided into one representing the motion of electrons in the field of fixed nuclei and another one r

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