Formation of N(2D) from Hyperthermal Collisions between O(3P) and NO(X2Π)

Lu, Dandan; González, Miguel; Guo, Hua

doi:10.1021/acs.jpca.3c05680

J. Phys. Chem. A

2023

DOI: 10.1021/acs.jpca.3c05680

|View full text |Cite

Formation of N(²D) from Hyperthermal Collisions between O(³P) and NO(X²Π)

Dandan Lu,

Miguel González,

Hua Guo

Abstract: Hyperthermal collisions between O(3P) and NO(X2Π) could lead to the formation of the first electronically excited atomic nitrogen (N(2D)), which plays a key role in plasma formation in shock-heated air. This process is facilitated mainly by four doublet states, and to a much lesser extent by two quartet states. In this work, we report quasi-classical trajectory studies of this reactive process using the four analytical adiabatic potential energy surfaces for the doublet states developed previously from fitt… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Theoretical study of the O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S) reactions

Lu,

Alves,

Galvão

et al. 2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

The barrierless exothermic reactions between atomic oxygen and the cyano radical, O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S), play a significant role in combustion, astrochemistry, and hypersonic environments. In this work, their dynamics and kinetics are investigated using both wave packet (WP) and quasi-classical trajectory (QCT) methods on recently developed potential energy surfaces of the 12A′, 12A,″ and 14A″ states. The product state distributions in the doublet pathway obtained with the WP method for a few partial waves show extensive internal excitation in the CO product. This observation, combined with highly oscillatory reaction probabilities, signals a complex-forming mechanism. The statistical nature of the reaction is confirmed by comparing the WP results with those from phase space theory. The calculated rate coefficients using the WP (with a J-shifting approximation) and QCT methods exhibit agreement with each other near room temperature, 1.77 × 10−10 and 1.31 × 10−10 cm3 molecule−1 s−1, but both are higher than the existing experimental results. The contribution of the quartet pathway is small at room temperature due to a small entrance channel bottleneck. The QCT rate coefficients are further compared with experimental results above 3000 K, and the agreement is excellent.

show abstract

Theoretical study of the O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S) reactions

Lu,

Alves,

Galvão

et al. 2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

Modeling of collision-induced excitation and quenching of atomic nitrogen

Wu,

Hochlaf,

Schatz

2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study, we have thoroughly studied collision induced excitation associated with two colliding nitrogen atoms in the N(4S), N(2D), and N(2P) states at collision energies up to 6 eV, using time-independent scattering calculations to determine cross sections and temperature-dependent rate coefficients. The calculations are based on potential curves and couplings determined in earlier multireference configuration interaction calculations with large basis sets, and the results are in good agreement with experiments where comparisons are possible. To properly consider the spin–orbit coupling matrix, we have developed a scaling method for treating transitions between different fine-structure components that only require calculations with two coupled states, and with this, we define accurate degeneracy factors for determining cross sections and rate coefficients that include all states. The results indicate that both spin–orbit and derivative coupling effects can play important roles in collisional excitation and quenching, and that although derivative coupling is always much stronger than spin–orbit, there are many transitions where only spin–orbit can contribute. As part of this, we identify two distinct pathways associated with N(2P) relaxation and one Auger-like mechanism leading to two N(2D) that could be important at high temperatures.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Formation of N(²D) from Hyperthermal Collisions between O(³P) and NO(X²Π)

Cited by 2 publications

References 42 publications

Theoretical study of the O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S) reactions

Theoretical study of the O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S) reactions

Modeling of collision-induced excitation and quenching of atomic nitrogen

Contact Info

Product

Resources

About