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By Martin S. Silberberg
By Martin S. Silberberg

A  Model  For the Calculation of Solvent ... Reaction  Rates for Process  Design  Purposes
A Model For the Calculation of Solvent ... Reaction Rates for Process Design Purposes

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... reorientation is very likely to change the order of the atoms from what you input. When the point group contains a 3-fold or higher rotation axis, the degenerate moments of inertia often cause problems choosing correct symmetry unique axes, in which case you must use COORD=UNIQUE rather than Z-matri ...
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... IP3, which are more pertinent to disproportionation reactions, are much smaller than these effects on IP1. For both the B3PW91 and CCSD(T) methods, relativity decreases IP2 (22 kcal/mol for the former; 9 kcal/mol for the latter) and also IP3 (30 kcal/ mol for DFT, 10 kcal/mol for CCSD(T)). The same ...
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EIT Review S2012 Part 2 Dr. J. Mack CSUS Department of Chemistry

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Molecular orbital diagram



A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) molecular orbital method in particular. A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals. This tool is very well suited for simple diatomic molecules such as dihydrogen, dioxygen, and carbon monoxide but becomes more complex when discussing even comparatively simple polyatomic molecules, such as methane. MO diagrams can explain why some molecules exist and others do not. They can also predict bond strength, as well as the electronic transitions that can take place.
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