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Research Interests
Research Interests
Low-energy neutral atom-molecule collisions
Ultracold Molecules and Controlled Chemistry
Neutral Atom-Molecule Collisions
Neutral Atom-Molecule Collisions
In the past century, our understanding of the interstellar medium has greatly evolved. Initially thought of as empty space between stars, modern astrochemistry has revealed a complex web of physical and chemical processes in various interstellar environments. By the 1960s, it was clear that the ISM was host to rich chemistry. Many molecules have been detected in the interstellar medium (ISM) so far that are dominated by hydrogen (H2) followed by helium (He), while H2 exists as the dominant molecule. The primary source for understanding the ISM is to analyze the absorption and emission spectra. Further, this information is used by astronomers to derive the physical conditions of interstellar space to determine the accurate abundance of molecules. To achieve this goal, calculations of the rate coefficients of interstellar molecules with the most abundant colliders are required.
Figure 1: Abundance in the ISM
Carbon chain and small hydrocarbon molecules play an important role in the astrochemistry of the interstellar medium (ISM), leading to the formation of large organic molecules. It is important to determine the spectroscopic properties and collision rates of such species in ISM. The work focuses on the quantum dynamics of collision interstellar molecules with helium (He) beginning with the construction of the potential energy surface (PES) of the electronic states, to dynamical studies of collisions occurring in cold energies. The collision rates and other dynamical attributes between He and neutral molecule collisions computed in the cold temperatures will lead us to determine the physicochemical conditions in the ISM, and in understanding the mechanistic insights of the reaction dynamics at the atomic and molecular level.
Figure 2: Inelastic cross-sections with total energy with Δj=-2 for even j for CNNC-para-H2
Figure 2: Inelastic cross-sections with total energy with Δj=-2 for even j for CNNC-para-H2
Figure 3: PES of NCCP–He computed at CCSD(T)-F12a/aug-cc-pVTZ
Figure 3: PES of NCCP–He computed at CCSD(T)-F12a/aug-cc-pVTZ
Figure 4: Rotational deexcitation rate coefficients of COH+–He complex
Figure 4: Rotational deexcitation rate coefficients of COH+–He complex
Figure 5: Temperature Scale
Ultracold Molecules and Controlled Chemistry
In the recent past, the field of ultracold molecules has become a true frontier and fertile area of theoretical and experimental research in chemistry and physics. Cooling molecules to ultracold temperatures has generated a new research area of ultracold molecules, whose applications range from tests of fundamental symmetries of nature to the quantum simulation of spin-lattice models to ultracold chemistry and ultracold dipolar matter. Currently, there is much attention to ultracold molecules because of their applications in controlled chemical reactions and ultrahigh-resolution molecular spectroscopy. Irrespective of the specific experimental scheme, the efficiency of cooling mainly depends upon relative magnitude of scattering cross-sections. Theoretical studies of cross-sections for scattering at cold and ultracold temperatures have become of great importance in addressing many problems related to experiments and also in finding systems that may be potential candidates for future experiments.
Figure 6: PES of NP–He computed at CCSD(T)-F12b/aug-cc-pVTZ using MOLPRO software
Figure 6: PES of NP–He computed at CCSD(T)-F12b/aug-cc-pVTZ using MOLPRO software
Figure 7: Rotational quenching cross-sections as a function of kinetic energy for NP colliding with 3He
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