Theoretical investigation of intersystem crossing in the cyanonitrene molecule, 1NCN → 3NCN
Author:
Affiliation:
1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
Funder
U.S. Department of Energy (DOE)
Deutscher Akademischer Austauschdienst (DAAD)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.4999788
Reference90 articles.
1. Unravelling combustion mechanisms through a quantitative understanding of elementary reactions
2. Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism
3. Formation of nitric oxide in premixed hydrocarbon flames
4. Prompt NO: Theoretical prediction of the high-temperature rate coefficient for CH + N2 ? HCN + N
5. The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application
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1. Quantum and anharmonic effects in non-adiabatic transition state theory;The Journal of Chemical Physics;2023-11-02
2. The story of NCN as a key species in prompt-NO formation;Progress in Energy and Combustion Science;2021-11
3. The Reaction NCN + H2: Quantum Chemical Calculations, Role of 1NCN Chemistry, and 3NCN Absorption Cross Section;The Journal of Physical Chemistry A;2020-05-12
4. Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p;Theoretical Chemistry Accounts;2018-10
5. Theory and modeling of relevance to prompt-NO formation at high pressure;Combustion and Flame;2018-09
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