Wave function analysis

Atomic charge is an example of a property often used for discussing/rationalizing structural and reactivity differences. There are three commonly used methods for assigning a charge to a given atom. 

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The ethane rotational barrier and wave function analysis... 

The semi-classical density expression (6.6) is adequate for computing expectations of quantities varying slowly on the scale of local wavelength. It need not be adequate when non-linear combinations of n and spatial derivatives are at issue. For this purpose, a more detailed semi-classical wave function analysis is required, or in the present context, a semi-classical analysis of (5.6) - dropping subscript v for the moment -... 

Wave Function Analysis 217 Thb Angle Bending Curve 284 ... 

WAVE FUNCTION ANALYSIS 9.3 POPULATION ANALYSIS BASED ON THE WAVE FUNCTION 223... 

WAVE FUNCTION ANALYSIS Qfl NATURAL ATOMIC ORBITAL AND NATUFIAL BOND ORBITAL ANALYSIS 231... 

Another advantage of the quantum calculations is that they provide a rigorous test of approximate methods for calculating dissociation rates, namely classical trajectories and statistical models. Two commonly used statistical theories are the Rice-Ramsperger-Kassel-Marcus (RRKM) theory and the statistical adiabatic channel model (SACM). The first one is thoroughly discussed in Chapter 2, while the second one is briefly reviewed in the Introduction. Moreover, the quantum mechanical approach is indispensable in analyzing the reaction mechanisms. A resonance state is characterized not only by its position, width and the distribution of product states, but also by an individual wave function. Analysis of the nodal structure of resonance wave functions gives direct access to the mechanisms of state- and mode-selectivity. 

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