Modern Electronic Structure Theory and Applications in Organic Chemistry PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Modern Electronic Structure Theory and Applications in Organic Chemistry PDF full book. Access full book title Modern Electronic Structure Theory and Applications in Organic Chemistry by Ernest R. Davidson. Download full books in PDF and EPUB format.
Author: Ernest R. Davidson
Publisher: World Scientific
ISBN: 9789810231682
Category : Science
Languages : en
Pages : 396
Get Book
Book Description
This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of ?-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial åã correlation that is known to be important in organic reactions.
Author: Ernest R. Davidson
Publisher: World Scientific
ISBN: 9789810231682
Category : Science
Languages : en
Pages : 396
Get Book
Book Description
This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of ?-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial åã correlation that is known to be important in organic reactions.
Author: D. R. Yarkony
Publisher: World Scientific
ISBN: 9812832114
Category : Science
Languages : en
Pages : 785
Get Book
Book Description
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author: David Yarkony
Publisher: World Scientific
ISBN: 9789810229870
Category : Science
Languages : en
Pages : 772
Get Book
Book Description
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author: Ernest R Davidson
Publisher: World Scientific
ISBN: 9814497312
Category :
Languages : en
Pages : 388
Get Book
Book Description
This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required. In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions. Contents:Some Theoretical Applications to Organic Chemistry (H E Zimmerman)Ab Initio Studies of Elimination Reaction Mechanisms (S Gronert)Computational Analyses of Prototype Carbene Structures and Reactions (H F Bettinger et al.)Violations of Hund's Rule in Organic Diradicals — Where to Look for Violations and How to Identify Them (D A Hrovat & W T Borden)Ab Initio Methods for the Description of Electronically Excited States: Survey of Methods and Selected Results (R J Cave)Long-Range Intramolecular Interactions: Implications for Electron Transfer (K D Jordan et al.)The Breathing Orbital Valence Bond Method (P C Hiberty) Readership: Graduate and postgraduate students in organic chemistry. keywords:Electronic Structure;Organic Chemistry;Reaction Mechanisms;Carbene Structures;Diradicals;Excited States;Long-Range Interaction;Valence Bond Theory;Molecular Orbitals
Author:
Publisher:
ISBN:
Category : Molecular theory
Languages : en
Pages : 451
Get Book
Book Description
Author:
Publisher:
ISBN: 9789810229870
Category :
Languages : en
Pages : 721
Get Book
Book Description
Author: Henry F. Schaefer
Publisher: Springer Science & Business Media
ISBN: 1475708874
Category : Science
Languages : en
Pages : 476
Get Book
Book Description
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 480
Get Book
Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: David R. Yarkony
Publisher:
ISBN:
Category : Atomic theory
Languages : en
Pages : 751
Get Book
Book Description
Author: David Yarkony
Publisher:
ISBN: 9789810219598
Category :
Languages : en
Pages : 30
Get Book
Book Description