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2 produkter
2 produkter
Del 4 - Recent Advances In Computational Chemistry
Recent Advances In Multireference Methods
Inbunden, Engelska, 1999
1 146 kr
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Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a whole new area and has also had a profound impact on the potential of theoretical chemistry.The multiconfigurational SCF (MCSCF)/CASSCF method is an attempt to generalize the Hartree-Fock (HF) model and to treat real chemical processes, where nondynamic correlation is important, while keeping the conceptual simplicity of the HF model as much as possible. Although MCSCF/CASSCF itself does not include dynamic correlations, it provides a good starting point for such studies. There are three approaches to handling dynamic correlations. Beginning with the MSSCF/CASSCF wave function, they are the variational (MRCI), perturbational (MRPT) and cluster expansion (MRCC) approaches.This important book presents the most recent and important developments in multireference-based approaches and their applications. Its main purpose is to highlight essential aspects of the frontiers of multireference theory and provide readers with the fundamental knowledge necessary for further development.
Del 5 - Recent Advances In Computational Chemistry
Recent Advances In Relativistic Molecular Theory
Inbunden, Engelska, 2004
2 194 kr
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Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.