K K Das
Articles written in Journal of Chemical Sciences
Volume 100 Issue 6 December 1988 pp 509-517 Physical and Theoretical
The charge-transfer energetics of interactions in a series of closed-shell cation-inert gas pairs is studied by using a model based on the electronegativity equalization principle. These results arc compared with those obtained from SCF calculations carried out at the STO-3G level. A model interaction potential is tested for these systems. The possible effect of an additional electrostatic factor in the charge transfer process is investigated.
Volume 101 Issue 5 October 1989 pp 421-428 Physical and Theoretical
A variant of the orthogonal gradient method of orbital optimization in the INDO-MCSCF framework has been used to study the photochemical decomposition of the HNO molecule into H + NO in the lowest1.3A″ states. A complete geometry optimization has been carried out at all points of the reaction path which appears to be almost barrierless. The one-electron density matrix extracted from the optimized wavefunction at each point has been used to generate the relevant sets of quantum chemical valence parameters. A sharp transition is noted in the N-H bond order and hydrogen free valence index when plotted as functions of rNH. This enables us to locate the transition region easily.
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