The dynamics of the Br + HgBr (v = 0, j = 0) → Br2 + Hg reaction based on quasi-classical trajectory calculations
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DOI: 10.1139/cjp-2017-0753
Abstract: To investigate the dynamics mechanism of the Br + HgBr → Br2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov’s potential energy surface (PES) of ground electronic state. Both the scalar and… read more here.
Keywords: quasi classical; trajectory calculations; classical trajectory; reaction ... See more keywords
Quantum and quasi-classical effects in the strong field ionization and subsequent excitation of nitrogen molecules.
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DOI: 10.1364/oe.469492
Abstract: The processes leading to the N2 + lasing are rather complex and even the population distribution after the pump laser excitation is unknown. In this paper, we study the population distribution at electronic and vibrational… read more here.
Keywords: ionization; effects strong; excitation; quantum quasi ... See more keywords
Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface
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DOI: 10.3390/molecules26040994
Abstract: Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for… read more here.
Keywords: potential energy; energy surface; quasi classical; energy ... See more keywords