Download Quantum Systems in Chemistry and Physics. Basic Problems and by Hernández-Laguna A., Maruani J., McWeeny R. (eds.) PDF
By Hernández-Laguna A., Maruani J., McWeeny R. (eds.)
Those volumes jointly contain 40 papers coming from the main awesome contributions to the 3rd eu Quantum platforms in Chemistry and Physics Workshop held in Granada, Spain (1997). those books disguise a really huge spectrum of medical study paintings from quantum-mechanical many-body the right way to very important purposes and computational advancements, and from atoms and molecules to condensed topic. the 1st quantity is subtitled uncomplicated difficulties and version structures, and comprises the next themes: density matrices and density functionals, electron correlation results, relativistic formulations, valence conception, and nuclear motions. the second one quantity is subtitled complex difficulties and intricate structures and covers the next issues: reaction thought, condensed topic, reactive collisions and chemical reactions, and computational chemistry and physics.
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Extra resources for Quantum Systems in Chemistry and Physics. Basic Problems and Model Systems
Example text
The application of this law of neighborhood is useful for studying the transferable properties of the correlation energy contributions. The results clearly show, that the local and non-local effects can be separated. The contributions of distant (virtual) orbitals can be omitted to a rather good approximation. Two important classes of related systems are also to be mentioned. One of these series is obtained by replacing a terminal CH3 group in the normal saturated hydrocarbons by a functional group: this was an OH or an NH 2 group in our study.
Transferability can be interpreted in several ways. The orbitals, on the one hand, may be considered transferable in the case when certain properties of these orbitals are close to each other to a certain extent (Rothenberg, 1971). The transferability of orbitals can be discussed ‘directly’ on the other hand too. Orbitals of small molecules can be used for constructing the wave-function of related, larger molecules. This can be done with or without further optimizations. , 1975). , 1963). A. Hernández-Laguna et al.
Roy. Soc. A286, 376 (1965). 8. , Angular Momentum Theory for Diatomic Molecules, Academic Press, New York, (1975). 9. Monkhorst, H. , J. Chem. Phys. 71, 5268 (1979). 10. , J. Chem. Phys. 89, 983 (1988). 11. -Y. , J. Math. Phys. 26, 396, (1985). 12. S. L. ), Kluwer Academic Publishers, Dordrecht, Netherlands, (1994), pp. 135-169. 13. A. Tsipis, V. R. S. ), Kluwer Academic Publishers, Dordrecht, Netherlands, (1996), pp. 281-296. 14. , Int. J. Quantum Chem. 60, 201 (1996). 15. , De Fazio, D. A. S.