14 recherche sur le tag 'molecular orbitals'   

Molecular orbitals and organic chemical reactions. Reference edition / Ian Fleming

Public ISBD Titre : Molecular orbitals and organic chemical reactions. Reference edition Type de document : texte imprimé Auteurs : Ian Fleming Editeur : Oxford : Wiley Année de publication : 2010 Importance : xii, 515 p. Présentation : ill. Format : 26 cm ISBN/ISSN/EAN : 978-0-470-74658-5 Langues : Anglais (eng) Catégories : Chimie organique Tags : MOLECULAR ORBITALS  CHEMICAL BONDS  PHYSICAL ORGANIC CHEMISTRY Index. décimale : B-C Résumé : "This expanded Reference Edition of Molecular Orbitals and Organic Chemical Reactions takes the content and the same non-mathematical approach of the Student Edition, and adds extensive extra subject coverage, detail and over 1500 references. The additional material adds a deeper understanding of the models used, and includes a broader range of applications and case studies. Providing a complete in-depth reference for a more advanced audience, this edition will find a place on the bookshelves of researchers and advanced students of organic, physical organic and computational chemistry." Cote : B-C088 (SdS) Num_Inv : 3003 Molecular orbitals and organic chemical reactions. Reference edition [texte imprimé] / Ian Fleming . - Oxford : Wiley, 2010 . - xii, 515 p. : ill. ; 26 cm. ISBN : 978-0-470-74658-5 Langues : Anglais (eng) Catégories : Chimie organique Tags : MOLECULAR ORBITALS  CHEMICAL BONDS  PHYSICAL ORGANIC CHEMISTRY Index. décimale : B-C Résumé : "This expanded Reference Edition of Molecular Orbitals and Organic Chemical Reactions takes the content and the same non-mathematical approach of the Student Edition, and adds extensive extra subject coverage, detail and over 1500 references. The additional material adds a deeper understanding of the models used, and includes a broader range of applications and case studies. Providing a complete in-depth reference for a more advanced audience, this edition will find a place on the bookshelves of researchers and advanced students of organic, physical organic and computational chemistry." Cote : B-C088 (SdS) Num_Inv : 3003

Exemplaires(1)

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3003	B-C088	Texte imprimé	Bibliothèque	Livre	Disponible

Molecular orbitals in chemistry, physics, and biology / Per-Olov Lowdin

Public ISBD Titre : Molecular orbitals in chemistry, physics, and biology : A tribute to R. S. Mulliken Type de document : texte imprimé Auteurs : Per-Olov Lowdin, Éditeur scientifique ; Bernard Pullman, Éditeur scientifique Editeur : New-York : Academic Press Année de publication : 1964 Importance : xiii, 578 p. Langues : Anglais (eng) Catégories : Chimie théorique Tags : MOLECULAR ORBITALS  BIOPHYSICS Note de contenu : "R.S. Mulliken - his work and influence on Quantum chemistry; Robert Mulliken of Newburyport; Recent advances in the Quantum mechanicla calculation of the properties of molecules; Molecular orbitals in the exact SCF theory; Self-consistent field methods for open-shell molecules; The self-consistent field molecular orbital theory: an elementary approach; The symmetry groups of nonrigid molecules; Group theory and the molecular orbital method; Rydberg orbitals and energies H2*; The molecular orbital interpretation of bond-lenght changes following excitation and ionization of diatomic molecules; An explanation of Walsh's rules using united-atom molecular-orbitals; The structure of methylene and methyl; Two center electron interaction energies; The nature of the two-lectron chemical bond. VI natural oribtal analysis for HeH+; Electronic structure and absorption spectra of the nitrate ion; A study of CI- and HCI by a factorization technique of density matrix in the SCF LCAO-MO method; Energy calculations for polyatomic carbon molecules; Rotational structure of the fundamental band vs of methyl cyanide; The self-consistent generalization of Huckel theory; The resonance formulation of electronically excited pi-electron states; A general shceme for the determination semiempirical parameters in the molecular orbital theory of conjugated systems; Resonance among molecular orbital configurations; Electron correlation in pi-electron systems; Self-consistent equations ofr localized orbitals in polyatomic systems; pi-electronconjugation in some polyphenyl molecules; The alternant molecular orbital method and the correlation problem; Molecular orbital calculations and the aromaticity of some nonbenzenoid aromatic hydrocarbons; On the scaling factor for MO calculated spectral intensities; Application of the molecular orbitals to the study of the base strengh; Molecular orbital calculations and electrophilic substitution; A simple quantum-theoretical interpretation of the chemical reactivity of organic compounds; A formal theory of Rydberg series of molecules; pi-molecular orbitals and the process of life. Index" Cote : B-H022 (SdS) Num_Inv : 401 Molecular orbitals in chemistry, physics, and biology : A tribute to R. S. Mulliken [texte imprimé] / Per-Olov Lowdin, Éditeur scientifique ; Bernard Pullman, Éditeur scientifique . - New-York : Academic Press, 1964 . - xiii, 578 p. Langues : Anglais (eng) Catégories : Chimie théorique Tags : MOLECULAR ORBITALS  BIOPHYSICS Note de contenu : "R.S. Mulliken - his work and influence on Quantum chemistry; Robert Mulliken of Newburyport; Recent advances in the Quantum mechanicla calculation of the properties of molecules; Molecular orbitals in the exact SCF theory; Self-consistent field methods for open-shell molecules; The self-consistent field molecular orbital theory: an elementary approach; The symmetry groups of nonrigid molecules; Group theory and the molecular orbital method; Rydberg orbitals and energies H2*; The molecular orbital interpretation of bond-lenght changes following excitation and ionization of diatomic molecules; An explanation of Walsh's rules using united-atom molecular-orbitals; The structure of methylene and methyl; Two center electron interaction energies; The nature of the two-lectron chemical bond. VI natural oribtal analysis for HeH+; Electronic structure and absorption spectra of the nitrate ion; A study of CI- and HCI by a factorization technique of density matrix in the SCF LCAO-MO method; Energy calculations for polyatomic carbon molecules; Rotational structure of the fundamental band vs of methyl cyanide; The self-consistent generalization of Huckel theory; The resonance formulation of electronically excited pi-electron states; A general shceme for the determination semiempirical parameters in the molecular orbital theory of conjugated systems; Resonance among molecular orbital configurations; Electron correlation in pi-electron systems; Self-consistent equations ofr localized orbitals in polyatomic systems; pi-electronconjugation in some polyphenyl molecules; The alternant molecular orbital method and the correlation problem; Molecular orbital calculations and the aromaticity of some nonbenzenoid aromatic hydrocarbons; On the scaling factor for MO calculated spectral intensities; Application of the molecular orbitals to the study of the base strengh; Molecular orbital calculations and electrophilic substitution; A simple quantum-theoretical interpretation of the chemical reactivity of organic compounds; A formal theory of Rydberg series of molecules; pi-molecular orbitals and the process of life. Index" Cote : B-H022 (SdS) Num_Inv : 401

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401	B-H022	Texte imprimé	Bibliothèque	Livre	Disponible

Notes on molecular orbital calculations / John D. Roberts

Public ISBD Titre : Notes on molecular orbital calculations Type de document : texte imprimé Auteurs : John D. Roberts, Auteur Mention d'édition : 2nd with corrections Editeur : New-York : W. A. Benjamin Année de publication : 1962 Importance : ix, 156 p. Langues : Anglais (eng) Catégories : Chimie théorique Tags : MOLECULAR ORBITALS Note de contenu : "*Atomic orbital models; Hydrogen-like orbitals; Bond formation using atomic oritals; Hybrid bond orbitals; Bond orbitals for atoms carrying unshared electron pairs; Oritals for multiple bonds * Molecular orbital calculations, electronic energy levels; The wave equation; Molecular orbitals. The LCAO method; The ovelap integral; The Coulomb integral; The resonance integral; Energy levels of H2+; Bonding and antibonding orbitals; The hydrogen molecule; Localized bonds; Ethylene by the LCAO method; Butadiene; Butadiene resonance energy; The butadiene wave functions * Bond orders, free-Valence indexes, and charge distributions; The mobile bond order, The Free-Valence index; Charge distributions; Self-consistent fields * Application of group theory to simplication of MO determinants; The butadiene determinant; Symmetry operations; Character tables; The trial wave function, C2 symmetry * Aromaticity the 4n + 2 Rule; Cyclobutadiene by the LCAO method, The 4n + 2 Rule * Molecules with heteroatoms * Nonplanar systems; Calculation of Sij; Nonplanar immmediate; Molecular orbital theory and chemical reactivity; the reactivity problem; Prediction based on the ground state; Pertubation method; Localization procedures; Delocalization procedures; Product stabilities * Approximate methods; Nonbonding molecular orbitals; Approximate calculation of E pi; Orientation in aromatic substitution * High order calculations * Appendix I solutions of typical exercices in the use of the LCAO method; Appendix II Reprints of aricles on LCAO calculations; Appendix III General bibliography; Name index; Subject index." Cote : B-H023 (SdS) Num_Inv : 402 Notes on molecular orbital calculations [texte imprimé] / John D. Roberts, Auteur  . -  2nd with corrections . - New-York : W. A. Benjamin, 1962 . - ix, 156 p. Langues : Anglais (eng) Catégories : Chimie théorique Tags : MOLECULAR ORBITALS Note de contenu : "*Atomic orbital models; Hydrogen-like orbitals; Bond formation using atomic oritals; Hybrid bond orbitals; Bond orbitals for atoms carrying unshared electron pairs; Oritals for multiple bonds * Molecular orbital calculations, electronic energy levels; The wave equation; Molecular orbitals. The LCAO method; The ovelap integral; The Coulomb integral; The resonance integral; Energy levels of H2+; Bonding and antibonding orbitals; The hydrogen molecule; Localized bonds; Ethylene by the LCAO method; Butadiene; Butadiene resonance energy; The butadiene wave functions * Bond orders, free-Valence indexes, and charge distributions; The mobile bond order, The Free-Valence index; Charge distributions; Self-consistent fields * Application of group theory to simplication of MO determinants; The butadiene determinant; Symmetry operations; Character tables; The trial wave function, C2 symmetry * Aromaticity the 4n + 2 Rule; Cyclobutadiene by the LCAO method, The 4n + 2 Rule * Molecules with heteroatoms * Nonplanar systems; Calculation of Sij; Nonplanar immmediate; Molecular orbital theory and chemical reactivity; the reactivity problem; Prediction based on the ground state; Pertubation method; Localization procedures; Delocalization procedures; Product stabilities * Approximate methods; Nonbonding molecular orbitals; Approximate calculation of E pi; Orientation in aromatic substitution * High order calculations * Appendix I solutions of typical exercices in the use of the LCAO method; Appendix II Reprints of aricles on LCAO calculations; Appendix III General bibliography; Name index; Subject index." Cote : B-H023 (SdS) Num_Inv : 402

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
402	B-H023	Texte imprimé	Bibliothèque	Livre	Disponible

Discovering chemistry with natural bond orbitals / Frank Weinhold

Public ISBD Titre : Discovering chemistry with natural bond orbitals Type de document : texte imprimé Auteurs : Frank Weinhold, Éditeur scientifique ; Clark R. Landis, Éditeur scientifique Editeur : Hoboken : Wiley Année de publication : 2012 Importance : xii, 319 p. ISBN/ISSN/EAN : 978-1-118-11996-9 Langues : Anglais (eng) Catégories : Chimie théorique Tags : CHEMICAL BONDS  MOLECULAR ORBITALS Index. décimale : B-H Résumé : "This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery." Cote : B-H072 (SdS) Num_Inv : 3317 Discovering chemistry with natural bond orbitals [texte imprimé] / Frank Weinhold, Éditeur scientifique ; Clark R. Landis, Éditeur scientifique . - Hoboken : Wiley, 2012 . - xii, 319 p. ISBN : 978-1-118-11996-9 Langues : Anglais (eng) Catégories : Chimie théorique Tags : CHEMICAL BONDS  MOLECULAR ORBITALS Index. décimale : B-H Résumé : "This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery." Cote : B-H072 (SdS) Num_Inv : 3317

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3317	B-H072	Texte imprimé	Bibliothèque	Livre	Disponible

Methods of molecular quantum mechanics / R. McWeeny

Public ISBD Titre : Methods of molecular quantum mechanics Type de document : texte imprimé Auteurs : R. McWeeny, Éditeur scientifique ; D. P. Craig, Auteur Mention d'édition : 1rst Editeur : London : Academic Press Année de publication : 1969 Collection : Theoretical chemistry, ISSN 0082-3961 num. 2 Importance : ix, 307 p. ISBN/ISSN/EAN : 978-0-12-486550-1 Langues : Anglais (eng) Tags : QUANTUM CHEMISTRY  MOLECULAR ORBITALS Résumé : "This monograph presents a systematic approach to the calculation and interpretation of approximate solutions of the time-independent Schrodinger equation for a molecule in the fixed-nucleus approximation. It includes not only the traditional (molecular orbital and valence bond) methods but also a number of more recent developments that have not yet been fully treated in text books. The book is intented as a bridge between, on the one hand, introductory courses in quantum theory and avalency and, on the other, the relatively sophisticated mathematical methods needed in present-day molecular quantum mechanics. Some familiarity with the elementary properties of vectors and matrices and with the ideas of quantum mechanics is required; otherwise the book is self-contained. For students specialising in theoretical chemistry or molecular physics it provides the basis for a complete study of the electron structure of molecules." Cote : B-H011 (SdS) Num_Inv : 390 Methods of molecular quantum mechanics [texte imprimé] / R. McWeeny, Éditeur scientifique ; D. P. Craig, Auteur  . -  1rst . - London : Academic Press, 1969 . - ix, 307 p.. - (Theoretical chemistry, ISSN 0082-3961; 2) . ISBN : 978-0-12-486550-1 Langues : Anglais (eng) Tags : QUANTUM CHEMISTRY  MOLECULAR ORBITALS Résumé : "This monograph presents a systematic approach to the calculation and interpretation of approximate solutions of the time-independent Schrodinger equation for a molecule in the fixed-nucleus approximation. It includes not only the traditional (molecular orbital and valence bond) methods but also a number of more recent developments that have not yet been fully treated in text books. The book is intented as a bridge between, on the one hand, introductory courses in quantum theory and avalency and, on the other, the relatively sophisticated mathematical methods needed in present-day molecular quantum mechanics. Some familiarity with the elementary properties of vectors and matrices and with the ideas of quantum mechanics is required; otherwise the book is self-contained. For students specialising in theoretical chemistry or molecular physics it provides the basis for a complete study of the electron structure of molecules." Cote : B-H011 (SdS) Num_Inv : 390

Exemplaires(1)

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390	B-H011	Texte imprimé	Bibliothèque	Livre	Disponible

Molecular orbital theory for organic chemists / Andrew Streitwieser

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Orbitals in atoms and molecules / C.K. Jorgensen

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Sigma molecular orbital theory / Oktay Sinanoglu

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Orbital interactions in chemistry / Thomas A. Albright

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Orbital interactions in chemistry / Thomas A. Albright

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