By Kenny B. Lipkowitz
ISBN-10: 0471361682
ISBN-13: 9780471361688
THIS quantity, that's DESIGNED FOR STAND-ALONE USE IN educating AND study, specializes in QUANTUM CHEMISTRY, a space OF technological know-how THAT MANY deliberate to BE THE crucial center OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND reports conceal* easy methods to receive easy CHEMICAL perception and ideas FROM DENSITY practical conception CALCULATIONS,* tips on how to version PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND* tips on how to COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.A FOURTH bankruptcy lines CANADIAN study within the EVOLUTION OF COMPUTATIONAL CHEMISTRY. additionally incorporated WITH THIS quantity IS a unique TRIBUTE TO QCPE.FROM stories OF THE SERIES"Reviews in Computational Chemistry proves itself a useful source to the computational chemist. This sequence has a spot in each computational chemist's library."-Journal of the yank Chemical Society
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Extra resources for Reviews in Computational Chemistry, Volume 15
Example text
It is a man-made concept, related to the introduction of a convenient trial wavefunction, that is useful for our communication and understanding. So are the KS molecular orbitals, and the considerations based on them (see next section), that together constitute the KS MO model of chemical bonding. MO-THEORETICAL ANALYSIS OF CHEMICAL BONDING: BEYOND A QUALITATIVE MO THEORY Introduction MO theoretical analyses of chemical bonding and reactivity have often been kept at a qualitative level. The guiding principle in judging the influence of various perturbations is usually simply their effect on the (sum of the) orbital energies.
Here we able in the literat~re42,43,54~59-67 show the decomposition of the orbital interaction terms for the cases of the tetrahedral complex35 MnO, (Figure 5) and the octahedral c0mplex5~360 Cr(CO), (Figure 6).
Pierre-Alain Carrupt, Bernard Testa, and Patrick Gaillard, Computational Approaches to Lipophilicity: Methods and Applications. Ganesan Ravishanker, Pascal Auffinger, David R. Langley, Bhyravabhotla Jayaram, Matthew A. Young, and David L. Beveridge, Treatment of Counterions in Computer Simulations of DNA. Donald B. Boyd, Appendix: Compendium of Software and Internet Tools for Computational Chemistry. Volume 12 Hagai Meirovitch, Calculation of the Free Energy and the Entropy of Macromolecular Systems by Computer Simulation.
Reviews in Computational Chemistry, Volume 15 by Kenny B. Lipkowitz
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