Molecular momentum density moments

The connection between the covariant cyclic and cartesian coordinates of the vector J yields Eq. (A.6), whilst (A.5) makes it possible to form the vector itself out of the components (J)q. As follows from (2.18), the components of the multipole moment pq characterize the preferred orientation of the angular momentum J in the molecular ensemble. Fig. 2.3(a, b) shows the probability density p(0, [Pg.30]

Here, 2 is an operator appropriate to the quantity of interest, ij/ is the wave function for the system being studied, and a is the result of an experimental measurement. Experimental quantities include the energy, the charge density, the momentum, the dipole moment, etc. The molecular orbitals and their energies are not experimental quantities and the wave function for a system need not be expressed in terms of molecular orbitals. In fact, the wave functions themselves would not be necessary if there were a direct way in which to calculate the electron density distribution for a molecule since all of the properties may be derived from the density. ... 

Cp = specific heat at constant pressure D = density Ef = Fermi energy G = Gibbs free energy g = Lande s g factor H = magnetic field J = total angular momentum K = compressibility kf = wave vector of cond. electron L = latent heat Af = atomic mass m = magnetic moment m = effective mass of electron n = molecular field coefficient P = pressure R = gas constant S = entropy... 

Other calculations tested using this molecule include two-dimensional, fully numerical solutions of the molecular Dirac equation and LCAO Hartree-Fock-Slater wave functions [6,7] local density approximations to the moment of momentum with Hartree-Fock-Roothaan wave functions [8] and the effect on bond formation in momentum space [9]. Also available are the effects of information theory basis set quality on LCAO-SCF-MO calculations [10,11] density function theory applied to Hartree-Fock wave functions [11] higher-order energies in... 

---