Euler coordinates

Xi are called material or Lagrange coordinates while x, are known as spatial or Euler coordinates. The motion of a body is a continuous sequence of configurations. Eqs. (3.1) and (3.2) as well as (3.F) and (3.2 ) represent, therefore, continuous functions of time. Sutmning up, it is presumed that the functions (3.1 ) and (3.2 ) are differentiable with respect to all variables as many times as needed. 

For the interaction between a nonlinear molecule and an atom, one can place the coordinate system at the centre of mass of the molecule so that the PES is a fiinction of tlie three spherical polar coordinates needed to specify the location of the atom. If the molecule is linear, V does not depend on <() and the PES is a fiinction of only two variables. In the general case of two nonlinear molecules, the interaction energy depends on the distance between the centres of mass, and five of the six Euler angles needed to specify the relative orientation of the molecular axes with respect to the global or space-fixed coordinate axes. 

The time dependence of the displacement coordinate for a mode undergoing hannonic oscillation is given by V = V j cos2tiv /, where is the amplitude of vibration and is the vibrational frequency. Substitution into equation (Bl.2.9) witii use of Euler s half-angle fomuila yields... 

It is now convenient to introduce hyperspherical coordinates (p, 0, and <])), which specify the size and shape of the ABC molecular triangle and the Euler... 

Figure 1. The space-fixed (ATZ) and body-fixed (xyz) frames. Any rotation of the coordinate system XYZ) to (xyz) may be performed by three successive rotations, denoted by the Euler angles (a, 3, y), about the coordinate axes as follows a) rotation about the Z axis through an angle a(0 < a < 2n), (b) rotation about the new yi axis through an angle P(0 < P < 7i), (c) rotation about the new zi axis through an angle y(0 Y < 2n). The relative orientations of the initial and final coordinate axes are shown in panel (d).

Next, Euler s angles are employed for deriving the outcome of a general rotation of a system of coordinates [86]. It can be shown that R(k, 0) is accordingly presented as... 

The angles 0, (j), and x are the Euler angles needed to specify the orientation of the rigid molecule relative to a laboratory-fixed coordinate system. The corresponding square of the total angular momentum operator fl can be obtained as... 

A. M. Mathiowetz, A. Jain, N. Karasawa, W. A. Goddard III. Protein simulations using techniques suitable for very large systems the cell multipole method for nonbond interactions and the Newton-Euler inverse mass operator method for internal coordinate dynamics. CN 8921. Proteins 20 221, 1994. 

Velocity of the evaporating front in the system of coordinates associated with the fluid flow Euler number... 

When the IRP is traced, successive points are obtained following the energy gradient. Because there is no external force or torque, the path is irrotational and leaves the center of mass fixed. Sets of points coming from separate geometry optimizations (as in the case of the DC model) introduce the additional problem of their relative orientation. In fact, the distance in MW coordinates between adjacent points is altered by the rotation or translation of their respeetive referenee axes. The problem of translation has the trivial solution of centering the referenee axes at the eenter of mass of the system. On the other hand for non planar systems, the problem of rotations does not have an analytical solution and must be solved by numeiieal minimization of the distanee between sueeessive points as a funetion of the Euler angles of the system [16,24]. 

If D is taken as a traceless tensor, Tr(/)) = Da = 0, there remain only two independent components for D (neglecting the three Euler angles for orientation in a general coordinate system). Usually, these are the parameters D and E, for the axial and rhombic contribution to the ZFS ... 

Figure 1 Definition of the coordinate systems Oxyz and OXYZ and Euler angles 6, cp, and ij/.

As discussed in Section II. A, the adiabatic electronic wave functions, a and / 1,ad depend on the nuclear coordinates R> only through the subset (which in the triatomic case consists of a nuclear coordinate hyperradius p and a set of two internal hyperangles this permits one to relate the 6D vector W(1)ad(Rx) to another one w(1 ad(q J that is 3D. For a triatomic system, let aIX = (a1 -. blk, crx) be the Euler angles that rotate the space-fixed Cartesian frame into the body-fixed principal axis of inertia frame IX, and let be the 6D gradient vector in this rotated frame. The relation between the space-fixed VRi and is given by... 

For a family of trajectories all starting at the value X(to) and at t=t all arriving at X(t), there is one trajectory that renders the action stationary. The classical mechanical trajectory of a given dynamical system is the one for which 5S=0, i.e. the action becomes stationary. The equation of motion is obtained from this variational principle [59], The corresponding Euler-Lagrange equations are obtained d(3L/3vk)/dt = 9L/dXk. In Cartesian coordinates these equations become Newton s equations of motion for each nucleus of mass Mk ... 

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,... 

---