arXiv subjects

Mirza Wasif Baig

Publications and source records attributed to Mirza Wasif Baig.

7 recordsLinked to original sources

arXiv2026

Relativistic and gravitational transformations in electrochemistry and nuclear magnetic resonance spectroscopy

A relativistic transformation of the electrode potential has been derived to account for time dilation effects in electrode processes. This newly formulated Lorentz transformation is interpreted in terms of the generation of spin-2 boson gravitons originating from the fusion of spin-1 virtual photons, which subsequently escape into higher dimensions. Gravitational transformations of the electrode potential have also been derived, explaining the observed decrease in cell potential under stronger gravitational fields. The reduction in electrode potential near a gravitational source is attributed to a greater flux of gravitons escaping into higher dimensions in stronger gravitational fields compared to weaker ones. Similarly, the potential energy associated with the spin of magnetically active nuclei in an applied magnetic field, as observed in nuclear magnetic resonance (NMR) spectroscopy, is shown to be Lorentz-variant. This provides a mathematical demonstration that the Hamiltonian describing the energy of such nuclei is also Lorentz-variant. The relativistic and gravitational transformations of both the electrode potential and the spin-related potential energy in magnetic fields are shown to be analogous.

physics.gen-ph↗

arXiv2025

Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test case

Light-atom chromophores can display properties often associated with heavy-atom compounds, such as intersystem crossing leading to phosphorescence and singlet oxygen generation, yet their use remains comparatively underexplored. Here, we report the synthesis of HM610, a derivative of the benzylidenehydrazinylthiazole light-atom chromophore backbone. Spin-orbit couplings (SOCs), computed with the sf-X2C-S-TDDFT method, follow Slater-Condon rules and predict moderate values. Trajectory surface hopping simulations further illustrate the role of dynamical effects in promoting ISC, yet these results together establish that HM610 has only limited potential as a triplet sensitizer without further structural modification, such as heavy atom substitution. Based on the benchmarked (TD)DFT protocol, a computational set studying six systematic analogues allowed us to study the influence of electron-donating (-OMe) and electron-withdrawing (-CF3) substituents on the common backbone, revealing the impact of substitution on the geometry and photophysics of light-atom analogues of HM610 and paving the way for future studies where the introduction of heavy atoms and their impact on triplet sensitization by this family of chromophores can be probed.

physics.chem-ph↗

arXiv2025

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer

A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potential triplet photosensitizer for singlet oxygen generation. Multireference CASPT2 and CASSCF methods were used to calculate vertical excitation energies and spin-orbit couplings (SOCs) in a model monoiodinated BODIPY molecule to assess the applicability of the single-reference ADC(2) method. Time-dependent density functional theory (TD-DFT) with the Tamm-Dancoff approximation (TDA) was tested against ADC(2) using different exchange-correlation functionals, employing a two-component pseudopotential basis set for iodine. SOC magnitudes between excited states were discussed using the Slater-Condon rules. The geometry dependence of SOCs for the lowest states was also examined. TD-DFT/B3LYP and TD-DFT(TDA)/BHLYP were selected for subsequent absorption spectra and trajectory surface hopping (TSH) molecular dynamics (MD) simulations. Two bright states were identified in I-BODIPY's visible spectrum, showing a red shift due to iodine substitution. Excited-state MD simulations, including nonadiabatic effects and SOCs, were performed to investigate relaxation after photoexcitation to the S1 state. TSH MD simulations revealed that intersystem crossings occur on a similar timescale to internal conversions. After triplet population growth, a "saturation" phase was reached with a triplet-to-singlet ratio of about 4:1. The calculated triplet quantum yield of 0.85 agrees qualitatively with the experimental singlet oxygen generation yield of 0.99.

physics.chem-ph↗

arXiv2024

Effect of strength of gravitational field on the rate of chemical reactions

The magnitude of the rate of chemical reactions also depends on the position in the gravitational field, where a chemical reaction is being carried out. At weaker gravitational field rate of reaction is greater than the rate of reaction at the stronger gravitational field provided temperature and pressure are kept constant at two positions in the gravitational field. Effect of gravity on the rates of reactions has been shown by formulating the rate constants from basic theories of chemical kinetics i.e. transition state theory, collision theory, RRKM and Marcus theory in the language of the general theory of relativity. Gravitational transformation of Boltzmann constant and energy quantum levels of molecules has been developed quantum mechanically. Gravitational transformation of thermodynamic state functions has been formulated that successfully explains quasi-equilibrium existing between reactants and activated complex; at different gravitational fields. Gravitational mass dilation has been developed that explains at higher gravitational fields the transition states possess more kinetic energy to sweep translation on the reaction coordinate, resulting in the faster conversion of reactants into products. Gravitational transformation of the half-life equation shows gravitational time dilation for the half-life period of chemical reactions and thus renders the general theory of relativity and present theory are in accord with each other.

physics.chem-ph↗

arXiv2017

On The Theory of Time dilation in Chemical Kinetics

The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying theories of chemical kinetics, which are transition state theory, collision theory, RRKM and Marcus theory, with the special theory of relativity. Boltzmann constant and energy spacing between permitted quantum levels of molecules are quantum mechanically proved to be Lorentz variant. The relativistic statistical thermodynamics has been developed to explain quasiequilibrium existing between reactants and activated complex. The newly formulated Lorentz transformation of the rate constant from Arrhenius Equation, of the collision frequency and of the Eyring and Marcus equations renders the rate law also Lorentz variant. For a moving observer moving at fractions of the speed of light along the reaction coordinate the transition state possess less kinetic energy to sweep translation over it. This results in the slower transformation of reactants into products and in a stretched time frame for the chemical reaction. Lorentz transformation of the half-life equation explains time dilation of the half life period of chemical reactions and proves special theory of relativity and presents theory of relativistic chemical kinetics in accord with each other. To demonstrate the effectiveness of the present theory, the enzymatic reaction of methylamine dehydrogenase and radioactive disintegration of Astatine are considered as numerical examples.

physics.gen-ph↗

arXiv2017

DFT studies of Indium Nanoclusters (Inn where n=3-10) and Nanotube and their interaction with molecular hydrogen

Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial candidate geometries were performed for each cluster size, so as to determine a few low energy isomers for each size. Clusters with planar configuration and high symmetry are found to be more stable. For n=8 there comes transition from 2D to 3D structures, which formed by stacking of planar rings are most stable. Energetically favorable isomers of indium nanoclusters for each size were considered to get H2 adsorbed. In general H2 interaction with these clusters is week but with odd index i.e. 5, 7 and 9 is significant. Indium nanotube also indicates H2 adsorption but Eads increases many folds on introduction of defect in the tube. On basis of these DFT studies we propose indium nanotubes and clusters of particular size appear to be good candidate for hydrogen storage materials.

physics.chem-ph↗

arXiv2013

Quantum Mechanics of Insitu Synthesis of Inorganic Nanoparticles with in Anionic Microgels

In this work, we discuss the quantum mechanics of many-body systems i.e. hybrid microgel consisting of negatively charged anionic microgels possessing thick sheath of water molecules solvating its protruding anionic moieties and nanoparticle captivated with in it. Thermodynamic feasibility of synthesis of particular nanoparticle with in the microgel is dependent upon the magnitude of interaction between nanoparticle, water molecules and microgel relative to sum of magnitude of self-interaction between counterions and interaction between counterions and microgel. Nanoparticles synthesized with in the microgels have thick electronic cloud that oscillates under the influence of net interaction potential of charged anionic moieties and solvent water molecules. Hamiltonian describing energy of oscillating electronic cloud wrapped around nanoparticle is mathematically derived to be equal to product of integral of electron density and its position vector overall space multiplied with net electric force acting on the oscillating electronic cloud of nanoparticle.

physics.gen-ph↗