• Sample melted in vial into polycrystalline solid. b This resonance may suffer from saturation
or randomness in the crystalline composition. It appears as a series of humps rather than
sharp lines. e This is the maximum signal-to-noise ratio observed. d These two resonances …

Ab initio averaged relativistic effective core potentials (AREP) and spin–orbit (SO) operators
are reported for the elements Cs through Rn. Two sets have been calculated for certain
elements to provide AREPs with varying core/valence space definitions thereby permitting …

The spin‐lattice relaxation time T1 and the spin‐spin relaxation time T2 for two identical
spins I= ½ have been calculated for anisotropic reorientation in which the spin pair reorients
randomly about an axis which, in turn, tumbles randomly. The results are applicable to …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and
chemistry. Its popularity stems from its beautifully simple conceptual framework and …

J. Chem. Phys. 52, 1033 (1970); https://doi.org/10.1063/1.1673095 … Cite as: J. Chem.
Phys. 52, 1033 (1970); https://doi.org/10.1063/1.1673095 Submitted: 30 June 1969 . Published
Online: 08 September 2003 … Gaussian basis sets for molecular calculations. The representation …

Accurate ground‐state energies of the hydrogen molecule have been computed using
wavefunctions in the form of expansions in elliptic coordinates and including explicitly the
interelectronic distance. The computations have been made with 54‐term expansions (0.4≤ …

A derivation is given of the effect of a time‐dependent magnetic field gradient on the spin‐
echo experiment, particularly in the presence of spin diffusion. There are several reasons for
preferring certain kinds of time‐dependent magnetic field gradients to the more usual steady …

Following upon the general theory in Part I, a considerable simplification is here introduced
in the treatment of the case where the grain centers of the new phase are randomly
distributed. Also, the kinetics of the main types of crystalline growth, such as result in …

Least‐squares representations of Slater‐type atomic orbitals as a sum of Gaussian‐type
orbitals are presented. These have the special feature that common Gaussian exponents
are shared between Slater‐type 2s and 2p functions. Use of these atomic orbitals in self …

A new method for the determination of the equilibrium composition of complex mixtures is
described. The general method, which is based on the minimization of free energy, states
the problem with unusual simplicity, avoiding many of the usual difficulties of description and …