Related Experiment Video
Updated: Feb 10, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Ab Initio Potential Energy Surfaces of C3 Collision with Proton and Quantum Dynamics of Rotational Transition
Sanchit Chhabra1, Thogluva Janardhanan Dhilip Kumar1
1Department of Chemistry , Indian Institute of Technology Ropar , Rupnagar 140001 , India.
Abstract:
New ab initio potential energy surfaces have been generated for the ground state and low-lying excited states of the H+ + C3 system using the multireference configuration interaction (MRCI) method with Dunning's augmented correlation consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis sets. The ground state and low-lying excited states show avoided crossing, indicating nonadiabatic coupling. The anisotropy of the ground-state surface has been analyzed by computing the multipolar expansion coefficients with the frozen C-C equilibrium bond length. The asymptotic potential has been merged with the interaction potential by spline fit. This potential is then used in the full close coupling calculations of rotational excitation in C3 collision with the proton for rotational levels j = 0, 2, 4, 6, 8 at very low collision energy. By averaging the cross sections over a Boltzmann distribution of velocities of the incoming atom, we obtain and discuss corresponding rate coefficients of C3 collision with the proton in the interstellar medium.
More Related Videos
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Potential Energy
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
Potential Energy
Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision
Quantum Numbers
Cell Potential and Free Energy
Thermodynamics is the branch of physics dealing with the relationship between heat and other forms of energy. In an electrochemical cell, chemical energy is converted into electrical energy.
Thus, a link can be predicted between cell potential, free energy change, and the equilibrium constant for the reaction. Cell potential can also be measured as the oxidant or the reducing strength, and similar acid-base strength measures are reflected in equilibrium...
Phase Transitions: Vaporization and Condensation