Theoretical investigation of intersystem crossing in the cyanonitrene molecule, 1NCN → 3NCN

Pfeifle, Mark; Georgievskii, Yuri; Jasper, Ahren W.; Klippenstein, Stephen J.

doi:10.1063/1.4999788

Title: Theoretical investigation of intersystem crossing in the cyanonitrene molecule, ¹NCN → ³NCN

Journal Article · Mon Aug 28 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4999788· OSTI ID:1393554

^[1]; Georgievskii, Yuri ^[1];

^[1];

^[1]

Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Div.

The NCN diradical is an important intermediate of prompt nitric oxide formation in flames. The mechanism of intersystem crossing (ISC) in the NCN molecule formed via pyrolysis or photolysis of NCN₃ is of relevance to the interpretation of experiments that utilize NCN₃ as a precursor for laboratory studies of NCN kinetics. This mechanism has been investigated by means of multi-reference configuration interaction calculations. From the potential energy surfaces for NCN₃ dissociation, it was inferred that both thermal and photo-chemical decomposition initially lead to NCN in its lowest singlet state, $$\tilde{a}^{-1}$$$$Δ_g$$, with a possible contribution from the $$\tilde{b}^{-1}\Sigma_g^+$$ state at low photolysis wavelengths. Direct formation of the triplet ground state $$\tilde{X}^{-3}\Sigma_g^-$$ is also feasible for the photolytic pathway. Ananalysis of surface crossings between $$\tilde{a}$$ or $$\tilde{b}$$ and the triplet ground state $$\tilde{X}^{-3}\Sigma_g^-$$ in the absence and presence of a helium atom revealed an ISC channel ¹NCN ($$\tilde{a}$$) → ³NCN($$\tilde{X}$$) via a strongly bent structure. However, its barrier of 38 kcal mol^-1 relative to the singlet minimum turned out to be much too high to explain the fast ISC observed in experiments. A rigid-bender model including Renner-Teller interactions was used to examine the occurrence of mixed-multiplicity rovibrational states-so-called gateway states-that could enhance collision-induced ISC. The results of this study indicate that a gateway mechanism is probably not operative in the case of the $$\tilde{a}$$/$$\tilde{X}$$pair of states in NCN.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1393554

Alternate ID(s):: OSTI ID: 1377972

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Theoretical investigation of intersystem crossing in the cyanonitrene molecule, ¹NCN → ³NCN