Normalized linear combinations

Least squares models, 39, 158 Linear combination, normalized, 65 Linear combination of variables, 64 Linear discriminant analysis, 134 Linear discriminant function, 132 Linear interpolation, 47 Linear regression, 156 Loadings, factor, 74 Lorentzian distribution, 14... 

Adopting the view that any theory of aromaticity is also a theory of pericyclic reactions [19], we are now in a position to discuss pericyclic reactions in terms of phase change. Two reaction types are distinguished those that preserve the phase of the total electi onic wave-function - these are phase preserving reactions (p-type), and those in which the phase is inverted - these are phase inverting reactions (i-type). The fomier have an aromatic transition state, and the latter an antiaromatic one. The results of [28] may be applied to these systems. In distinction with the cyclic polyenes, the two basis wave functions need not be equivalent. The wave function of the reactants R) and the products P), respectively, can be used. The electronic wave function of the transition state may be represented by a linear combination of the electronic wave functions of the reactant and the product. Of the two possible combinations, the in-phase one [Eq. (11)] is phase preserving (p-type), while the out-of-phase one [Eq. (12)], is i-type (phase inverting), compare Eqs. (6) and (7). Normalization constants are assumed in both equations ... 

A molecular orbital is a linear combination of basis functions. Normalization requires that the integral of a molecular orbital squared is equal to 1. The square of a molecular orbital gives many terms, some of which are the square of a basis function and others are products of basis functions, which yield the overlap when integrated. Thus, the orbital integral is actually a sum of integrals over one or two center basis functions. 

Experimentally, this technique is very similar to the TDI technique described above. A laser beam is incident normally on a diffraction grating or a preferentially scratched mirror deposited on the surface to obtain the normally reflected beam and the diffracted beams as described above. Instead of recombining the two beams that are located symmetrically from the normally reflected beam, each individual beam at an angle d is monitored by a VISAR. Fringes Fg produced in the interferometers are proportional to a linear combination of both the longitudinal U(t) and shear components F(t) of the free surface velocity (Chhabildas et al., 1979), and are given by... 

In fact, the HF procedure leads to a complicated set of integro-differential equations that can only be solved for a one-centre problem. If your interest lies in atomic applications, you should read the classic books mentioned above. What we normally do for molecules is to use the LCAO procedure each HF orbital is expressed as a linear combination of n atomic orbitals X . Xn... 

Each normal mode of vibration can be described by a normal coordinate Qi which is a linear combination of nuclear displacement coordinates of the molecule. For the symmetric stretching vibration vi of C02, the normal coordinate is of the form... 

Our attention was attracted to the considerable deviation from axial symmetry of the Powell orbital through our application of a theorem about the values of the function along the principal axes. This theorem is that for any d orbital the sum of the squares of the values along the six principal directions is equal to 15. (In our discussion all functions are normalized to 4ir.) This theorem is proved in the following way. Hultgren6 has shown that the most general d orbital, D, can be written as a linear combination of df and dx2-... 

So the first iteration transforms the trial wave functions expressed as linear combinations of gaussian functions into an expression which involves Dawson functions [62,63], We have not been able to find a tabular entry to perform explicitly the normalization of the first iterate, accordingly this is carried out numerically by the Gauss-Legendre method [64],... 

Using the simplest picture (and neglecting the effect of overlap on the normalization), this doubly occupied og spatial molecular orbital can be thought of as being the symmetric linear combination of the two Is atomic orbitals on the left and right hydrogens, HL and Hr... 

Wave functions for the orbitals of molecules are calculated by linear combinations of all wave functions of all atoms involved. The total number of orbitals remains unaltered, i.e. the total number of contributing atomic orbitals must be equal to the number of molecular orbitals. Furthermore, certain conditions have to be obeyed in the calculation these include linear independence of the molecular orbital functions and normalization. In the following we will designate wave functions of atoms by % and wave functions of molecules by y/. We obtain the wave functions of an H2 molecule by linear combination of the Is functions X and of the two hydrogen atoms ... 

In the example considered above, Arj - A/s is the only symmetry coordinate of species B2. Thus, it results in a factor of degree one in the completely reduced secular determinant It is therefore a normal coordinate. On the other hand, the two normal coordinates of species Ai are linear combinations of the symmetry coordinates Acr and Arj + Ar2. They can only be found by solution of the secular equations. 

This transformation leaves invariant all observable molecular properties of ground-state norbornadiene that can be derived from our SCF model. Note that the two localized orbitals describing a double bond are two banana LMOs Xb,Up and Xb.down, as shown on the left of Figure 17, Their normalized, out-of-phase linear combination... 

This shows (as found for the actual NBO) that hA remains practically a pure Is atomic orbital at all distances, with no appreciable tendency to hybridize. Thus, we incur practically no error by picturing the spin-polarized NBO as a simple normalized linear combination of Is AOs... 

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