N Sathyamurthy
Articles written in Journal of Chemical Sciences
Volume 93 Issue 3 April 1984 pp 449-457 Theoretical Chemistry
State-to-state chemistry: An
It has become possible in recent years to compute state-to-state reaction crosssections and rate constants from first principles for a few elementary chemical reactions and for a few energy transfer processes. We illustrate the state-of-the art using examples of results obtained from our own laboratory.
Volume 106 Issue 2 April 1994 pp 531-538
Three-dimensional time-dependent quantum mechanical study of the reaction He + H2+ → HeH+ + H
We report the results of a three-dimensional time-dependent quantum mechanical study of the reaction He + H2+ (
Volume 119 Issue 5 September 2007 pp 457-465
Quantum chemical investigation of the reaction of O(${}^3P_2$) with certain hydrocarbon radicals
Ashutosh Gupta R P Singh V B Singh Brijesh Kumar Mishra N Sathyamurthy
The reaction of ground-state atomic oxygen [O(${}^3P_2$)] with methyl, ethyl, 𝑛-propyl and isopropyl radicals has been studied using the density functional method and the complete basis set model. The energies of the reactants, products, reaction intermediates and various transition states as well as the reaction enthalpies have been computed. The possible product channels and the reaction pathways are identified in each case. In the case of methyl radical the minimum energy reaction pathway leads to the products CO + H2 + H. In the case of ethyl radical the most facile pathway leads to the products, methanal + CH3 radical. For propyl radical (𝑛- and
Volume 121 Issue 5 September 2009 pp 839-848
Structure and stability of spiro-cyclic water clusters
M Elango V Subramanian N Sathyamurthy
The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Møller-Plesset perturbation theory using 6-31G∗ and 6-311++G∗∗ basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.
Volume 135, 2023
All articles
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode
© 2022-2023 Indian Academy of Sciences, Bengaluru.