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Title: Importance of intersystem crossing in chemical reactions A trajectory surface hopping study
Researcher: Mandal Mrinmoy
Guide(s): Maiti Biswajit
Keywords: Physical Sciences,Chemistry,Chemistry Analytical
University: Banaras Hindu University
Completed Date: 2018
Abstract: Non-adiabatic dynamics simulations have rapidly become an essential tool for understanding the many key molecular processes in the field of chemistry, specially, approaches that involves intersections between neighboring electronic states of different spin multiplicity. This non-adiabatic approach [spin-orbit coupling (SOC) induced intersystem crossing (ISC)] makes a vital role in product distributions. The SOC is reasonably small, typically for molecules involving first and second row atoms of the periodic table. But despite very weak SOC interactions, the O(3P) + small hydrocarbons (i.e., C2H2, C2H4, C3H4 ) reaction have a significant contribution in different product channels which are obtained via ISC. We have documented the search of spin non-conserving root obtained via ISC and effect of isotope substitution on product branching ratios with using atoms of first three rows of the periodic table, like C(3P)+C2H4, C(3P)+SiH4, O(3P)+HCCD/DCCD and C(3P)+H2CO/D2CO. newline
Appears in Departments:Department of Chemistry

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