Volume 119, Issue 1, 01 July 2003
Index of content:
119(2003); http://dx.doi.org/10.1063/1.1584661View Description Hide Description
The paper describes the derivation of the Kohn–Sham equations for a nanowire with direct current. A value of the electron current enters the problem as an input via a subsidiary condition imposed by pointwise Lagrange multiplier. Using the constrained minimization of the Hohenberg–Kohn energy functional, we derive a set of self-consistent equations for current carrying orbitals of the molecular wire.
119(2003); http://dx.doi.org/10.1063/1.1584662View Description Hide Description
We present a model for the line shapes of infrared-active vibron bands observed in solid parahydrogen doped with low concentrations of spherical substitutional impurities. The line shapes are highly sensitive to the vibrational dependence of the dopant– interaction. When this vibrational dependence is strong, the dopant can trap the infrared-active vibron in its first solvation shell; in this case, the trapped vibron manifests itself in the absorptionspectrum as a narrow feature to the red of the pure solid’s vibron band.
119(2003); http://dx.doi.org/10.1063/1.1586252View Description Hide Description
We report an accurate and efficient full dimensional semiclassical ab initio method for calculation of energy level splitting due to tunneling in polyatomic system. The method is applied to 21-dimensional 9-atomic malonaldehyde molecule. The tunneling splittings obtained are for hydrogen atom transfer and for deuterium atom transfer, which are in excellent agreement with the experimental values of 21.6 cm−1 and, 2.9 cm−1 respectively. We believe that the present analysis gives the final solution to the longstanding problem.