In physical parlance from the ensemble representing the distribution in r-dimensional space, one extracts the subensemble of those samples in which Xs + i = xs + i,..., Xr = xr the probability distribution in this subensemble is (3.2). [Pg.10]

The coefficients and may be any real differentiable functions with the sole restriction that the matrix By is taken to be symmetric and must be positive definite. More precisely, at each point y of the r-dimensional space, Bij(y) must be nonnegative semi-definite ... [Pg.210]

When the first direction, v has been found, the data are reflected such that the first eigenvector is mapped onto the first basis vector. Then the data are projected onto the orthogonal complement of the first eigenvector. This is simply done by omitting the first component of each (reflected) point. Doing so, the dimension of the projected data points can be reduced by 1 and, consequently, all the computations do not need to be done in the full r-dimensional space. [Pg.189]

Most of the molecules we shall be interested in are polyatomic. In polyatomic molecules, each atom is held in place by one or more chemical bonds. Each chemical bond may be modeled as a harmonic oscillator in a space defined by its potential energy as a function of the degree of stretching or compression of the bond along its axis (Fig. 4-3). The potential energy function V = kx j2 from Eq. (4-8), or W = ki/2) ri — riof in temis of internal coordinates, is a parabola open upward in the V vs. r plane, where r replaces x as the extension of the rth chemical bond. The force constant ki and the equilibrium bond distance riQ, unique to each chemical bond, are typical force field parameters. Because there are many bonds, the potential energy-bond axis space is a many-dimensional space. [Pg.97]

The important aspect of this problem is that while the penultimate model involves a four dimensional parameter space, the model discrimination problem can be reduced to a two dimensional space by dealing with functions of the original parameters. This approach requires that probabilities for array locations in the four dimensional r, r/, rj, rj ) space be mapped to array locations in the ((ri-r/), (rj-rj )) space. [Pg.291]

Linear operators in finite-dimensional spaces. It is supposed that an n-dimensional vector space R is equipped with an inner product (, ) and associated norm a = / x x). By the definition of finite-dimensional space, any vector x G i n can uniquely be represented as a linear combina-... [Pg.49]

We have seen above that the r columns of U represent r orthonormal vectors in row-space 5". Hence, the r columns of U can be regarded as a basis of an r-dimensional subspace 5 of 5". Similarly, the r columns of V can be regarded as a basis of an r-dimensional subspace S of column-space 5. We will refer to S as the factor space which is embedded in the dual spaces S" and SP. Note that r

factor-spaces will be more fully developed in the next section. [Pg.95]

The wave function for this system is a function of the N position vectors (ri, r2,. .., r v, i). Thus, although the N particles are moving in three-dimensional space, the wave function is 3iV-dimensional. The physical interpretation of the wave function is analogous to that for the three-dimensional case. The quantity... [Pg.60]

The Dirac delta function may be readily generalized to three-dimensional space. If r represents the position vector with components x, y, and z, then the three-dimensional delta function is... [Pg.294]

It is possible, however, to avoid any violation of these fundamental properties, and derive a result on the local electron densities of non-zero volume subsystems of boundaryless electron densities of complete molecules [159-161]. A four-dimensional representation of molecular electron densities is constructed by taking the first three dimensions as those corresponding to the ordinary three-space E3 and the fourth dimension as that representing the electron density values p(r). Using a compactifi-cation method, all points of the ordinary three- dimensional space E3 can be mapped to a manifold S3 embedded in a four- dimensional Euclidean space E4, where the addition of a single point leads to a compact manifold representation of the entire, boundaryless molecular electron density. [Pg.67]

The non-degenerate ground state electron density pB(r) over any subset D of the ordinary three-dimensional space if3, where E3 z> D, and D has non-zero volume, determines uniquely the ground state electron density p(r) of the complete molecule over the entire three-dimensional space E3. [Pg.68]

By changing the basis in the n-dimensional space L, the matrices D(R) will be replaced by their transforms by some matrix C. The matrices D (R) = CD R)C l also provide a representation of the group G, which is equivalent to the representation D(R). It should be clear that equivalent representations have the same structure, even though the matrices look different. What is needed to avoid any possible ambiguity are appropriate aspects of D(R) which remain invariant under a change of coordinate axes. One such invariant is easily defined in terms of the diagonal elements of the matrix, as... [Pg.72]

The most important new feature of the Lorentz transformation, absent from the Galilean scheme, is this interdependence of space and time dimensions. At velocities approaching c it is no longer possible to consider the cartesian coordinates of three-dimensional space as being independent of time and the three-dimensional line element da = Jx2 + y2 + z2 is no longer invariant within the new relativity. Suppose a point source located at the origin emits a light wave at time t = 0. The equation of the wave front is that of a sphere, radius r, such that... [Pg.145]

In order to give a physical interpretation of special relativity it is necessary to understand the implications of the Lorentz rotation. Within Galilean relativity the three-dimensional line element of euclidean space (r2 = r r) is an invariant and the transformation corresponds to a rotation in three-dimensional space. The fact that this line element is not Lorentz invariant shows that world space has more dimensions than three. When rotated in four-dimensional space the physical invariance of the line element is either masked by the appearance of a fourth coordinate in its definition, or else destroyed if the four-space is not euclidean. An illustration of the second possibility is the geographical surface of the earth, which appears to be euclidean at short range, although on a larger scale it is known to curve out of the euclidean plane. [Pg.157]

The phase space for three-dimensional motion of a single particle is defined in terms of three cartesian position coordinates and the three conjugate momentum coordinates. A point in this six-dimensional space defines the instantaneous position and momentum and hence the state of the particle. An elemental hypothetical volume in six-dimensional phase space dpxd Pydpzdqxdqydqz, is called an element, in units of (joule-sec)3. For a system of N such particles, the instantaneous states of all the particles, and hence the state of the system of particles, can be represented by N points in the six-dimensional space. This so-called /r-space, provides a convenient description of a particle system with weak interaction. If the particles of a system are all distinguishable it is possible to construct a 6,/V-dimensional phase space (3N position coordinates and 3N conjugate momenta). This type of phase space is called a E-space. A single point in this space defines the instantaneous state of the system of particles. For / degrees of freedom there are 2/ coordinates in /i-space and 2Nf coordinates in the T space. [Pg.433]

Under the conditions of maximum localization of the Fermi hole, one finds that the conditional pair density reduces to the electron density p. Under these conditions the Laplacian distribution of the conditional pair density reduces to the Laplacian of the electron density [48]. Thus the CCs of L(r) denote the number and preferred positions of the electron pairs for a fixed position of a reference pair, and the resulting patterns of localization recover the bonded and nonbonded pairs of the Lewis model. The topology of L(r) provides a mapping of the essential pairing information from six- to three-dimensional space and the mapping of the topology of L(r) on to the Lewis and VSEPR models is grounded in the physics of the pair density. [Pg.226]

VSjmax and Vs,mm are site-specific, in that they refer to a particular point on the surface. (In rare instances, we have also used Vmm, the overall most negative value of the electrostatic potential in the three-dimensional space of the molecule Vmn is also site-specific.) The remaining quantities in Eq. (9) are termed global, since they reflect either all or an important portion of the molecular surface. It should be emphasized that on no occasion have we used more than six computed quantities in representing a property three or four is typical. It should also be noted that the specific value of p(r) chosen to define the molecular surface is not critical, as long as it corresponds to an outer contour we have shown that p(r) = 0.0015 or 0.002 au would be equally effective.35,38 (The numerical coefficients of the computed quantities would of course be somewhat different, but the correlation would not be significantly affected.)... [Pg.90]

The similarity transformation transforms a set of points S at position x = (xj,...,xE) in Euclidean E-dimensional space into a new set of points r(S) at position x = (rXj,...,rxE) with the same value of the scaling ratio 0

An affine transformation transforms a set of points S at position x = (xj,...,xE) in Euclidean E-dimensional space into a new set of points r(S ) at position x = (rjXj,...,rExE) with the different... [Pg.352]

lattice points forming a three-dimensional space lattice should be visualized as occupying various sets of parallel planes. With reference to the axes of the unit cell (Fig. 16.2), each set of planes has a particular orientation. To specify the orientation, it is customary to use the Miller indices. Those are defined in the following manner Assume that a particular plane of a given set has intercepts p, q, and r... [Pg.279]

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