Computational chemistry : structure, interactions, and reactivity

著者

• Fraga, S.

書誌事項

Computational chemistry : structure, interactions, and reactivity

edited by S. Fraga

（Studies in physical and theoretical chemistry, 77）

Elsevier, 1992

• pt. A : acid-free paper
• pt. B : acid-free paper
• : set

注記

Includes bibliographical references

内容説明・目次

巻冊次

: set ISBN 9780444885128

内容説明

This work presents a comprehensive overview of the present state of research in computational chemistry. Comprising 52 chapters, it includes the development of new formalisms, numerical calculations, analysis of results and interpretation of physical/chemical phenomena, all of which reflects the work being carried out at laboratories throughout the world. Computational Chemistry may be used as a textbook in graduate courses, e.g. on solids, where the course material can be complemented by the chapters on superconductors, metals ionic solids, imperfect crystals, insulators and polymers. As a reference work, a specific chapter will acquaint the reader with the goals of research in a particular field, the formulation best adapted (at present) for that task, and the quality of the results which may be obtained. Further reading of the selected references given in the chapter will lead to a detailed knowledge of the field. The complementary character of the chapters is best exemplified by the mention of subjects such as configuration interaction treatments (in general for atoms, for simple molecules), biological receptors and drug design (intermolecular potentials, quantum similarity, shape analysis solvent effects, modelling), spectroscopy (Raman and infrared, NMR, photoelectron), chemical reactions (classical trajectories, reactivity, heterogeneous catalysis), etc.

目次

Part A. Atomic and Molecular Structure - General Theory. 1. Variation principle and perturbation theory (F.M. Fernandez and E.A. Castro). 2. Theory of effective Hamiltonians and applications (J.C. Barthelat and Ph. Durand). 3. Approximate methods for polyatomic systems (L.A. Montero, J.R. Alvarez-Idaboy and S.A. Medina). Beyond Hartree-Fock. 4. Recent theoretical developments of the spin adapted reduced Hamiltonian theory and its application to the study of atoms (C. Valdemoro, A. Torre and L. Lain). 5. General survey of the spin adapted reduced Hamiltonian theory and its application to the study of molecules (C. Valdemoro). 6. Local-scaling energy density functional theory (E.S. Kryachko and E.V. Ludena). 7. Present status of density functional theories for the correlation energy of atoms and molecules (F. Moscardo and E. San-Fabian). 8. Configuration interaction (J. Karwowski). Practical Details. 9. Basis sets (T.L. Sordo, C. Barrientos and J.A. Sordo). 10. Molecular integrals with Slater functions: One center expansion methods (J. Fernandez Rico, R. Lopez and G. Ramirez). 11. Analysis of wave functions in terms of one- and two-electron density functions (R.J. Boyd and J.M. Ugalde). 12. Quantum similarity: Definitions, computational details and applications (R. Carbo and B. Calabuig). 13. Geometries, energies, and molecular properties (M. Klobukowski). Specialized Applications. 14. The calculation of atomic structures (A. Vivier Bunge and C.F. Bunge). 15. Excited states of simple molecules (P.J. Bruna). 16. Non-rigid molecules. An application to internal rotation (Y.G. Smeyers and A. Hernandez-Laguna). 17. Organic molecules (J. Catalan and J.L.G. de Paz). 18. Algebraic approaches to the shape analysis of biological macromolecules (G.A. Arteca and P.G. Mezey). Atomic and Molecular Interactions - Dynamics. 19. Frontiers in atomic collisions (L.F. Errea, L. Mendez, O. Mo and A. Riera). 20. Atomic doubly excited states (A. Macias, F. Martin, A. Riera and M. Yanez). 21. Rovibrational continuum: Vibrational predissociation in van der Waals molecules (G. Delgado-Barrio and P. Villarreal). 22. Classical trajectory calculations of chemical reactions (R.M. Benito and F.J. Aoiz). 23. Correspondence principle, semiclassical quantization and chaos in the dynamics of triatomic molecules (F. Borondo). Potentials. 24. Intramolecular potentials (M. Fernandez-Nunez and V. Botella). 25. Intermolecular potentials (J. Sanchez-Marin and I. Nebot-Gil). Molecular Associations. 26. Solvent effects on biomolecules and reactive systems. An overview of the theory and applications (O. Tapia). 27. Theoretical studies on the histamine H 2 -receptor. The construction of a histamine H 2 -receptor model. Molecular determinants of agonism and antagonism (L. Pardo, J. Giraldo, M. Martin and M. Campillo). Part B. Interactions Radiation-Matter - General Formulations. 1. Quantum Electrodynamics (J.A.N.F. Gomes and J.C. Paniagua). 2. Radiative transitions (K. Razi-Naqvi, K.J.

巻冊次

pt. A : acid-free paper ISBN 9780444896018

内容説明

Although sampling errors inevitably lead to analytical errors, the importance of sampling is often overlooked. The main purpose of this book is to enable the reader to identify every possible source of sampling error in order to derive practical rules to (a) completely suppress avoidable errors, and (b) minimise and estimate the effect of unavoidable errors. In short, the degree of representativeness of the sample can be known by applying these rules. The scope covers the derivation of theories of probabilistic sampling and of bed-blending from a complete theory of heterogeneity which is based on an original, very thorough, qualitative and quantitative analysis of the concepts of homogeneity and heterogeneity. All sampling errors result from the existence of one form or another of heterogeneity. Sampling theory is derived from the theory of heterogeneity by application of a probabilistic operator to a material whose heterogeneity has been characterized either by a simple scalar (a variance: zero-dimensional batches) or by a function (a variogram: one-dimensional batches). A theory of bed-blending (one-dimensional homogenizing) is then easily derived from the sampling theory. The book should be of interest to all analysts and to those dealing with quality, process control and monitoring, either for technical or for commercial purposes, and mineral processing. Although this book is primarily aimed at graduates, large portions of it are suitable for teaching sampling theory to undergraduates as it contains many practical examples provided by the author's 30-year experience as an international consultant. The book also contains useful source material for short courses in Industry.

目次

Foreword. First Part: General Introduction. 1. Basic Definitions and Notations. 2. Logical Structure of this Set of Theories. Second Part: Heterogeneity. 3. Logical Analysis of the Concepts of Homogeneity and Heterogeneity. 4. Heterogeneity of a Population of Units Composing a Zero-Dimensional Batch. 5. Heterogeneity of a Series of Units Composing a One-Dimensional Batch. Third Part: General Analysis of the Concept of Sampling. 6. Respective Roles of Sampling, Preparation and Analysis. 7. Critical Review of the Main Selection Schemes and Processes. 8. Complementary Models of the Increment Sampling Process. Fourth Part: Achievement of Sampling Correctness. 9. From Model Point-Sample to Prepared-Sample Actually Collected: Generation of Materialization Errors ME. 10. Conditions of Correct Increment Delimitation: Generation of the Delimitation Error DE. 11. Conditions of Correct Increment Extraction: Generation of the Extraction Error EE. 12. Conditions of Increment and Sample Correct Preparation: Generation of the Preparation Errors PE. Fifth Part: One-Dimensional Sampling Model. 13. One-Dimensional Sampling Model: Generation of the Integration Error IE. 14. Discontinuous Component IE1 of the Integration Error IE. 15. Continuous Component IE2 of the Integration Error. 16. Periodic Component IE3 of the Integration Error. Sixth Part: Zero-Dimensional Sampling Model. 17. Zero-Dimensional Model: General Case: Total Error TE. 18. Linking up Zero- and One-Dimensional Models. 19. Definition/Properties of Fundamental Error FE. 20. Definition and Properties of the Grouping and Segregation Error GSE. 21. Probabilistic but Incorrect Sampling: Total Error TE. Seventh Part: Sampling by Splitting. 22. Review of Main Splitting Methods and Devices. 23. Splitting Errors. Eighth Part: Resolution of Sampling Problems. 24. Properties of the Components of the Total Sampling Error: Recapitulation. 25. Solvable and Unsolvable Sampling Problems. 26. Working out a Sampling Scheme. 27. Sampling for a Moisture Analysis and for the Computation of a Dry Tonnage. 28. Sampling Particulate Solid for a Size Analysis. 29. Mass and/or Volume Estimation by Proportional Sampling. Ninth Part: Sampling for Commercial Purposes: Specific Problems. 30. Check on Sampling Correctness vs. Check on Sampling Accuracy: The Reasoning Errors. 31. Commercial Sampling and Analysis: Reflexions on the Splitting Limit Procedure. 32. Commercial Sampling and Analysis: Testing the Long-Term Agreement between Seller and Buyer. 33. Check on the Sampling Bias: Agreement between the Estimate of a Content and the True Value. Tenth Part: Homogenizing. 34. Census of the Homogenizing Processes. 35. One-Dimensional Homogenizing or Bed-Blending. Useful References. Index.

巻冊次

pt. B : acid-free paper ISBN 9780444896025

内容説明

This fifth and final volume of the series aims at covering areas not so far included in the series, together with new findings, with implications for future directions in research. The first section deals with issues surrounding diagnosis, beginning with consideration of the unitary concepts of neurotic disorder, in the light of the relationship between anxiety and depressive disorders. The book also gives a balanced and clear review of the difficult subject of comorbidity of anxiety and depression.

目次

Preface. 1. The relationship between anxiety and depressive disorders and the implications for the concept of a "General Neurotic Syndrome" (Sir M. Roth). 2. Genetics and the nature of the anxiety disorders (D. Foley and D.A. Hay). 3. New perspectives for the epidemiology of anxiety disorders (M.A. Oakley-Browne and P.R. Joyce). 4. Personality dimensions as a conceptual framework for explaining variations in normal, neurotic, and personality disordered behavior (C.R. Cloninger and D.M. Sravik). 5. The clinical course of panic disorder and agoraphobia (R.M.A. Hirschfeld). 6. The relationship between panic disorder and agoraphobia (M. Basoglu). 7. The outcome of panic disorder as influenced by illness variables and coexisting syndromes (R. Noyes, Jr). 8. Comorbidity of anxiety with depression and other disorders: do primary and secondary anxiety differ? (R.J. Kloss and O. Cameron). 9. Suicidal tendencies in panic disorder: clinical and epidemiological issues (J. Johnson, M.M. Weissman and G.L. Klerman). 10. Long term pharmacological management of panic disorder (T.R. Norman, F.K. Judd and G. D. Burrows). 11. Hazards of benzodiazepine treaments of anxiety (M. Lader). 12. Cognitive therapy for anxiety and cognitive theories of emotion (A. Wells). 13. Behavioral and/or drug therapy (I. Marks and R. Swinson). 14. The role of phobia self-help groups as an adjunct to professional treatment (J. Ross and M.W. McGarrah). 15. Taxonomy of anxiety disorders in children (W.K. Silverman). 16. Epidemiology of anxiety disorders of childhood and adolescence (J.M. Rey, J.M. Plapp and C. Wever). 17. Post traumatic stress disorder in children (S.V. McLeer). 18. Comorbidity of anxiety disorders in childhood and adolescence (R. McGee, M. Feehan and S. Williams). 19. Post traumatic stress disorder - neuronal damage from catastrophic events (F. Strian and D. Ploog). 20. Derealization, depersonalization and related perceptual disturbances in panic disorder/agoraphobia and temporal lobe epilepsy (G.B. Cassano, G. Perugi, C. Toni and M. Roth). 21. Effects of pharmacological treatments on neurotransmitter receptors in anxiety disorders (B.E. Leonard). 22. Alterations in benzodiazepine receptor function underlying panic disorder (D.M. Ball, S. Wilson, P. Glue, C. Lawson and D.J. Nutt). 23. Glycinergic ligands as novel anxiolytics (P. Skolnick). 24. GABA agonists as potential anxiolytics (G.K. Lloyd, A. Fletcher and M.C.W. Minchin).

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詳細情報

• NII書誌ID(NCID): BA18512742
• ISBN:
  • 0444896015
  • 0444896023
  • 0444885129
• LCCN: 92011596
• 出版国コード: ne
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Amsterdam ; New York
• ページ数/冊数: 2 v.
• 大きさ: 25 cm
• 分類:
  • LCC : QD455.3.E4
• 件名:
  • LCSH : Chemistry, Physical and theoretical -- Data processing
• 親書誌ID:
  • BA0001371X