Author: Publisher:
ISBN:
Category :
Languages : en
Pages : 158
Book Description
AB Initio Molecular Orbital Studies
Author: Ab Initio Molecular Orbital Studies on Organic Diradicals and Radical Cations
Author: Ping DuAb Initio Molecular Orbital Calculations for Chemists
Author: William Graham RichardsPublisher: Oxford University Press, USA
ISBN:
Category : Language Arts & Disciplines
Languages : en
Pages : 134
Book Description
NMR and Ab Initio Molecular Orbital Studies of Isotopically-enriched Saccharides
Author: Yuping ZhuAb Initio Molecular Orbital Studies
Author: Michael R. Nelson (Jr.)Publisher:
ISBN:
Category : Molecular orbitals
Languages : en
Pages : 416
Book Description
Ab Initio Molecular Orbital Studies of Hydrogen Bonding X-chymotrypsin and Anionic Hydrides
Author: Rosemarie ParkerAB INITIO Molecular Orbital Theory
Author: Warren J. HehrePublisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 572
Book Description
This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
AB INITIO Molecular Orbital Studies of Some High Temperature Metal Halide Complexes. [300/sup 0/--500/sup 0/C].
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Author: Publisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al/sub 2/F/sub 6/, Al/sub 2/Cl/sub 6/, AlF/sub 3/ NH/sub 3/, AlCl/sub 3/ NH/sub 3/, and AlF/sub 3/ N/sub 2/. The Al/sub 2/X/sub 6/ complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX/sub 3/ NH/sub 3/ complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF/sub 3/ N/sub 2/ complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level.
Ab Initio Molecular-orbital Studies of the Manganese(II) Schiff-base Macrocyclic Complexes [abstract]
![Ab Initio Molecular-orbital Studies of the Manganese(II) Schiff-base Macrocyclic Complexes [abstract] PDF](https://books.google.com/books/content/images/frontcover/tUwaogEACAAJ?fife=w80-h100)
Author: Hassan KeypourPublisher:
ISBN:
Category : Macrocyclic compounds
Languages : en
Pages : 4
Book Description
AB INITIO Molecular Orbital Studies of Some High Temperature Metal Halide Complexes. [300°−−5°°sup 0
Author: Publisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al2F6, Al2Cl6, AlF3 NH3, AlCl3 NH3, and AlF3 N2. The Al2X6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX3 NH3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF3 N2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level.