Sanjay Kumar
Articles written in Journal of Chemical Sciences
Volume 119 Issue 5 September 2007 pp 409-415
Diabatic potential energy surfaces of H+ + CO
Volume 119 Issue 5 September 2007 pp 423-431
Non-adiabatic collisions in H+ + O2 system: An 𝑎𝑏
An $ab$
Volume 121 Issue 5 September 2009 pp 797-803
Quantum mechanical study of vibrational state-resolved differential cross sections and transition probabilities for both the elastic/inelastic and the charge transfer processes have been carried out in the H+ + O2 collisions at the experimental collision energy of 23 eV. The quantum dynamics has been performed within the vibrational close-coupling rotational infinite-order sudden approximation framework employing our newly obtained quasi-diabatic potential energy surfaces corresponding to the ground and the first excited electronic states which have been computed using
Volume 124 Issue 1 January 2012 pp 11-12
Susanta Mahapatra Sanjay Kumar
Volume 128 Issue 2 February 2016 pp 287-296 Regular Articles
We present restricted geometry (collinear and perpendicular approaches of proton)
Volume 130 Issue 11 November 2018 Article ID 0149
H+ + O2 system revisited: four-state quasidiabatic potential energy surfaces and coupling potentials
The global adiabatic and quasidiabatic potential energy surfaces for the ground and first three excited (1−43 A" ) electronic states of H++ O2 system are reported on a finer grid points in the Jacobi coordinates using Dunning’s cc-pVTZ basis set and internally contracted multi-reference (single and double) configuration interaction method.
Volume 130 Issue 11 November 2018 Article ID 0155
A new ground electronic state potential energy surface of Li+ + N2 system is presented in the Jacobi scattering coordinates at MRCI level of accuracy employing the augmented correlation-consistent polarized valence quadrupole zeta (aug-cc-pVQZ) basis set. An analytic fit of the computed
Volume 135 All articles Published: 3 April 2023 Article ID 0031
POOJA SAHU MUSHARAF ALI S K SHENOY K T ARVIND A BANERJEE D SANJAY KUMAR MANOHAR S KISLAY BHATT
Nuclear power is attracting renewed interest as an alternative power source because it is climate friendly with low greenhouse gas emissions, but its acceptance depends on the safe containment of nuclear waste under geological repositories. For the immobilization of high-level liquid waste (HLLW), borosilicate glass has been considered to be the preferred choice. Selecting suitable glass composition for the vitrification of HLLW is one of the major challenges in nuclear waste reprocessing. The fusion of valuable material properties has led to the acceptance of sodium borosilicate (NBS) glasses for nuclear waste immobilization.The mechanisms associated with these properties are only partially exposed and need further exploration. In that perspective, ZnO doping in borosilicate glasses was studied by performing experiments, classical molecular dynamics (MD), and
The chemical, mechanical, and thermal strength of ZnO-incorporated sodium borosilicate glass was demonstrated by combined experiments and molecular dynamics (MD) simulations. The BKS interatomic potential was validated by
Volume 135, 2023
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