P K Chattaraj
Articles written in Journal of Chemical Sciences
Volume 96 Issue 3-4 February 1986 pp 231-239
Volume 99 Issue 1-2 August 1987 pp 47-51
Gas-surface scattering is speculated as a meaningful problem for understanding the physics of fractals. Fractal behaviour can be associated with a self-similar geometry on a solid surface. The interaction potential for a gas atom or molecule approaching the lattice depends primarily on local factors but a parametric dependence of the cross-section data on the fractal dimension can be conceived. Such a dependence on the self-similar character of a multi-centred target is more explicit when multiple scattering is included. Application of approximation schemes like the previously developed average wavefunction method to this problem is suggested.
Volume 99 Issue 1-2 August 1987 pp 67-72
Density functional theory (DFT) has not been applied on a large scale to time-dependent problems and problems involving excited states. Atomic and molecular collisions involving both these types of phenomena remain outside the purview of DFT. An amalgamation of quantum fluid dynamics (QFD) with DFT considerably broadens the range of applicability of traditional (ground-state) DFT. Ion-atom collisions have been studied by jointly using DFT and QFD.
Volume 99 Issue 3 September 1987 pp 207-207 Erratum
Volume 103 Issue 4 June 1991 pp 583-589 Physical and Theoretical
It is shown that molecular hardness can be expressed as the geometric mean of the hardness values for constituent atoms. Using this principle the hardness values for several molecules have been calculated from the pertinent atomic data obtained through a five-point finite difference formula. Finally, gradation of several acids and bases into hard, border-line and soft categories has been made on the basis of their calculated hardness values.
Volume 134, 2022
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode