Coordinate frames

Figure A3.1.7. Direct and restituting collisions in the relative coordinate frame. The collision cylinders as well as the appropriate scattering and azimuthal angles are illustrated.

Theorists calculate cross sections in the CM frame while experimentalists usually measure cross sections in the laboratory frame of reference. The laboratory (Lab) system is the coordinate frame in which the target particle B is at rest before the collision i.e. Vg = 0. The centre of mass (CM) system (or barycentric system) is the coordinate frame in which the CM is at rest, i.e. v = 0. Since each scattering of projectile A into (v[i, (ji) is accompanied by a recoil of target B into (it - i[/, ([) + n) in the CM frame, the cross sections for scattering of A and B are related by... 

From these relations it follows that is related to the angular momentum modulus, and that the pairs of angle a, P and y, 8 are the azimuthal, and the polar angle of the (J ) and the (L ) vector, respectively. The angle is associated with the relative orientation of the body-fixed and space-fixed coordinate frames. The probability to find the particular rotational state IMK) in the coherent state is... 

We write them as i / (9) to shess that now we use the space-fixed coordinate frame. We shall call this basis diabatic, because the functions (26) are not the eigenfunction of the electronic Hamiltonian. The matrix elements of are... 

This definition of the quadrupole is obviously dependent upon the orientation of the chargi distribution within the coordinate frame. Transformation of the axes can lead to alternativi definitions that may be more informative. Thus the quadrupole moment is commonl defined as follows ... 

The PCM algorithm is as follows. First, the cavity siuface is determined from the van der Waals radii of the atoms. That fraction of each atom s van der Waals sphere which contributes to the cavity is then divided into a nmnber of small surface elements of calculable surface area. The simplest way to to this is to define a local polar coordinate frame at tlie centre of each atom s van der Waals sphere and to use fixed increments of AO and A(p to give rectangular surface elements (Figure 11.22). The surface can also be divided using tessellation methods [Paschual-Ahuir d al. 1987]. An initial value of the point charge for each surface element is then calculated from the electric field gradient due to the solute alone ... 

The result of all of the vibrational modes contributions to la (3 J-/3Ra) is a vector p-trans that is termed the vibrational "transition dipole" moment. This is a vector with components along, in principle, all three of the internal axes of the molecule. For each particular vibrational transition (i.e., each particular X and Xf) its orientation in space depends only on the orientation of the molecule it is thus said to be locked to the molecule s coordinate frame. As such, its orientation relative to the lab-fixed coordinates (which is needed to effect a derivation of rotational selection rules as was done earlier in this Chapter) can be described much as was done above for the vibrationally averaged dipole moment that arises in purely rotational transitions. There are, however, important differences in detail. In particular. 

Several generalizations of the inelastic theory to large deformations are developed in Section 5.4. In one the stretching (velocity strain) tensor is substituted for the strain rate. In order to make the resulting constitutive equations objective, i.e., invariant to relative rotation between the material and the coordinate frame, the stress rate must be replaced by one of a class of indifferent (objective) stress rates, and the moduli and elastic limit functions must be isotropic. In the elastic case, the constitutive equations reduce to the equation of hypoelastidty. The corresponding inelastic equations are therefore termed hypoinelastic. 

Another generalization uses referential (material) symmetric Piola-Kirchhoff stress and Green strain tensors in place of the stress and strain tensors used in the small deformation theory. These tensors have components relative to a fixed reference configuration, and the theory of Section 5.2 carries over intact when small deformation quantities are replaced by their referential counterparts. The referential formulation has the advantage that tensor components do not change with relative rotation between the coordinate frame and the material, and it is relatively easy to construct specific constitutive functions for specific materials, even when they are anisotropic. 

The referential formulation is translated into an equivalent current spatial description in terms of the Cauchy stress tensor and Almansi strain tensor, which have components relative to the current spatial configuration. The spatial constitutive equations take a form similar to the referential equations, but the moduli and elastic limit functions depend on the deformation, showing effects that have misleadingly been called strain-induced hardening and anisotropy. Since the components of spatial tensors change with relative rigid rotation between the coordinate frame and the material, it is relatively difficult to construct specific constitutive functions to represent particular materials. 

This is the hypoelastic constitutive equation considered by Truesdell (see Truesdell and Noll [20]). In large deformations, this equation should be independent of the motion of the observer, a property termed objectivity, i.e., it should be invariant under rigid rotation and translation of the coordinate frame. In order to investigate this property, a coordinate transformation (A.50) is applied. If the elastic stress rate relation is to be unchanged in the new coordinate system denoted x, then... 

In Section 5.2 the set of internal state variables k was introduced. In the referential theory, a similar set of referential internal state variables K will be introduced in the same way without further physical identification at this stage. It will merely be assumed that each member of the set K is invariant under the coordinate transformation (A.50) representing a rigid rotation and translation of the coordinate frame. 

Since S, S, E, E, and by assumption K and K are all invariant under a rotation of coordinate frame, it is easily verified that C, , , , and si are similarly invariant, and that all the equations of this section are objective. 

The objectivity of the spatial stress rate relation (5.154) may be investigated by applying the coordinate transformation (A.50) representing a rotation and translation of the coordinate frame. The spatial strain and its convected rate are indifferent by (A.58) and (A.62). So are the stress and its Truesdell rate. It is readily verified from (5.151), (5.152), and the fact that K has been assumed to be invariant, that k and its Truesdell rate are also indifferent. Using these facts together with (A.53) in (5.154) with c and b given by (5.155)... 

The factors in Q on each side cancel, so that the stress rate relation is invariant to a rotation of coordinate frame, and is objective. Note that it is the special dependence of c and b on which makes the stress rate relation objective. If... 

It is expected that constitutive equations should be invariant to relative rigid rotation and translation between the material and the coordinate frame with respect to which the motion is measured, a property termed objectivity. In order to investigate this invariance, the coordinate transformation... 

Consequently, the stretching tensor and the convected rate of spatial strain are indifferent, but the spin tensor is not, involving the rate of rotation of the coordinate frame. From (A.24) and (A.26)... 

First of all, one needs to choose the local coordinate frame of a molecule and position it in space. Figure 2a shows the global coordinate frame xyz and the local frame x y z bound with the molecule. The origin of the local frame coincides with the first atom. Its three Cartesian coordinates are included in the whole set and are varied directly by integrators and minimizers, like any other independent variable. The angular orientation of the local frame is determined by a quaternion. The principles of application of quaternions in mechanics are beyond this book they are explained in detail in well-known standard texts... 

Now in quantum theory the description of a physical system in the Heisenberg picture for a given observer O is by means of operators Q, which satisfy certain equations of motion and commutation rules with respect to O s frame of reference (coordinate system x). The above notion of an invariance principle can be stated alternatively as follows If, when we change this coordinate frame of reference (i.e., for observer O ) we are able to find a new set of operators that obeys the same equations of motion and the same commutation rules with respect to the new frame of reference (coordinate system x ) we then say that these observers are equivalent and the theory invariant under the transformation x - x. The observable consequences of theory in the new frame (for observer O ) will then clearly be the same as those in the old frame. 

Since the function to be found in (1.4) is a scalar, it can be calculated in a mobile coordinate frame. Consider the Gordon frame (GF), where the z axis is always oriented along J(t), and the x axis along a molecule s axis. In the immobile frame the scalar product of Eq. (1.4) is a sum of Jq(t)J-q(0) over all projections (q = 0,+l) whereas in GF it reduces to a single term with q = 0. In order to find Kj(t) in the GF, it is sufficient to determine the average zth projection of the initial angular momentum... 

This projection is constant on a free path and changes only at collision moments (tk) when rotation of the GF z axis takes place Jo(tk + 0) = 12q Tq0Jq (tk — 0). The collision operator t is expressed in terms of the operator D, which rotates the coordinate frame [23] ... 

Owing to space isotropy of collision in the coordinate frame strongly coupled with a molecule s frame and hereafter referred to as the molecular system (MS), the kernel may be represented as... 

Besides the convective fluxes, the diffusive fluxes on the control volume faces have to be determined. As apparent from Eq. (33), an expression for dO/dsc containing the nodal values of O is needed. In the case of an orthogonal grid aligned with the axes of a Cartesian coordinate frame, the expression... 

The dynamic condition requires that the net force on any portion of the interface has to vanish. In a local coordinate frame attached to an interfacial position, three constraints are derived expressing the force balance for each of the three coordinate directions ... 

Fig. 1.2 Behavior of the magnetization in a simple echo experiment. Top a free induction decay (FID) follows the first 90° pulse x denotes the phase of the pulse, i.e., the axis about which the magnetization is effectively rotated. The 180° pulse is applied with the same phase the echo appears at twice the separation between the two pulses and its phase is inverted to that of the initial FID. Bottom the magnetization vector at five stages of the sequence drawn in a coordinate frame rotating at Wo about the z axis. Before the 90° pulse, the magnetization is in equilibrium, i.e., parallel to the magnetic field (z) immediately aftertbe 90° pulse, it has been rotated (by90° ) into the transverse (x,y) plane as it is com-...

Equations (5.12a-c) are the Bloch equations in the rotating coordinate frame. 

First rank (linear after pseudospin) Zeeman splitting tensorgap (i.e., the conventional tensor), its main values, including the sign of the product gxgySz> and the main magnetic axes (Xm, Ym,Zm) in the initial coordinate frame. 

Another method was proposed by Diederichs et al. (1998). This method is very simple in the sense that it trains a neural network using amino acid sequences as inputs and the z coordinate of Ca atoms in a coordinate frame with the outer membrane in the xy plane, as outputs. 

Reorientation of Coordinate Frames and Vectors by Arbitrary Reorientation Mechanisms... 

We present here some very general exact results, which hold for arbitrary reorientation mechanisms of any molecule in an equilibrium isotropic fluid (but not a liquid crystal). A coordinate frame (R) is rigidly attached to the molecule of interest. Its orientation in the laboratory frame (L) is defined by the Euler rotation = (affy) that carries a coordinate frame from coincidence with the laboratory frame L to coincidence with the molecular frame R/ The conditional probability per unit Euler volume [( (0r at time t must depend only on the Euler rotation A = 1 (i.e., rotate first by < 0 then... 

The orientation of the coordinate frame R fixed in a particular rod with respect to the laboratory frame L is specified by the Euler rotation, = (afiy), as before. Under the preceding assumptions, a diffusion equation for the probability density [/(if, /)] is derived,<29) namely,... 

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