Download PDF by J. Duchesne: Advances in Chemical Physics: Structure & Properties of

By J. Duchesne

ISBN-10: 0470143533

ISBN-13: 9780470143537

ISBN-10: 047022360X

ISBN-13: 9780470223604

The Advances in Chemical Physics sequence presents the chemical physics and actual chemistry fields with a discussion board for severe, authoritative reviews of advances in each region of the self-discipline. packed with state of the art study said in a cohesive demeanour now not chanced on in different places within the literature, each one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complex graduate category dedicated to the examine of chemical physics.

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Extra info for Advances in Chemical Physics: Structure & Properties of Biomolecules, Volume 7

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Baudet, Berthier, and Pullman6 used the SCF method to calculate the distribution of spin density for the positive and negative radical-ions of adenine and guanine. These results are interesting in relation to electron paramagnetic resonance. 50 J . I. FERNANDEZ-ALONSO [CHAP. 1 The treatment of the chemical reactivity of the fundamental purine bases, carried out by the static method, appears to lead to predictions in disagreement with the experimental results. Nevertheless, Pullman used the localization method to predict certain results for purine consistent with the experimental data.

Since 1950 a new and very fruitful stage in the study of molecular systems by molecular orbital methods has been initiated with the development of two new methods of calculation. One, developed by Craig,l6consists in the use of configuration interaction] CI, or the admixture of wave functions belonging to various states, including excited states of the independent-particle model. Strictly speaking, there is no essential difference between the CI and resonance methods, except that the MO configurations are orthogonal, therefore distinct or mutually exclusive, unlike the resonance structures which are usually not independent.

Para- addition is favored between atoms where the sum of the indices of free valence is highest or the energy of para-localization minimal, P(- /3). 111. BIOCHEMICAL APPLICATIONS In this chapter we give the results obtained for the more important families of molecules and processes of biochemical interest. We want to indicate that we will exclude all reference to proteins, since these are considered in their various aspects in other chapters. Despite the relatively short time since the first applications of quantum mechanical methods to the calculation of electronic structures of biomolecules, the publications are already numerous.

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Advances in Chemical Physics: Structure & Properties of Biomolecules, Volume 7 by J. Duchesne


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