Theoretical study of spectral parameters for the γ and β band systems of NO for atmosphere and high temperature

Cheng, Junxia; Zhang, Hong; Cheng, Xinlu; Song, Xiao-Shu

doi:10.1080/00268976.2017.1336261

Cited by 8 publications

(11 citation statements)

References 29 publications

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“…46 The results of this paper were further improved by Shi and East in 2006. 47 More accurate curves were obtained with extended basis set and active space in the recent works of Cheng et al 48,49 Although the previous works [45][46][47][48][50][51][52][53] provide us strong inspiration, the task is still challenging due to the interactions between Rydberg and valence states of NO.…”

Section: Theoretical Study Of the Low-lying Electronic States Of Nomentioning

confidence: 99%

A spectroscopic model for the low-lying electronic states of NO

Cooper

Yurchenko

et al. 2021

The Journal of Chemical Physics

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The rovibronic structure of A 2 Σ + , B 2 Π, and C 2 Π states of nitric oxide (NO) is studied with the aim of producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels for the three electronic states are determined using a combination of the empirical measured active rotation-vibration energy level (MARVEL) procedure and ab initio calculations, and the available experimental data are critically evaluated. Ab initio methods that deal simultaneously with the Rydberg-like A 2 Σ + and C 2 Π and the valence B 2 Π state are tested. Methods of modeling the sharp avoided crossing between the B 2 Π and C 2 Π states are tested. A rovibronic Hamiltonian matrix is constructed using the variational nuclear motion program DUO whose eigenvalues are fitted to the MARVEL. The matrix also includes coupling terms obtained from the refinement of the ab initio potential energy and spin-orbit coupling curves. Calculated and observed energy levels agree well with each other, validating the applicability of our method and providing a useful model for this open shell system.

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Section: Theoretical Study Of the Low-lying Electronic States Of Nomentioning

confidence: 99%

A spectroscopic model for the low-lying electronic states of NO

Cooper

Yurchenko

et al. 2021

The Journal of Chemical Physics

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show abstract

“…The results of this paper was further improved by Shi and East in 2006 47 . More accurate curves were obtained with extended basis set and active space in the recent works of Cheng et al 48,49 . Although the previous works [45][46][47][48][50][51][52][53] provide us strong inspiration, the task is still challenging due to the interactions between Rydberg and valence states of NO.…”

Section: Theoretical Study Of the Low-lying Electronic States Of Nomentioning

confidence: 99%

A spectroscopic model for the low-lying electronic states of NO

Qu,

Cooper,

Yurchenko

et al. 2021

Preprint

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The rovibronic structure of A 2 Σ + , B 2 Π and C 2 Π states of nitric oxide (NO) is studied with the aim of producing comprehensive line lists for its near ultraviolet spectrum. Empirical energy levels for the three electronic states are determined using the a combination of the empirical MARVEL procedure and ab initio calculations, and the available experimental data are critically evaluated. Ab inito methods which deal simultaneously with the Rydberg-like A 2 Σ + and C 2 Π, and the valence B 2 Π state are tested. Methods of modeling the sharp avoided crossing between the B 2 Π and C 2 Π states are tested. A rovibronic Hamiltonian matrix is constructed using variational nuclear motion program DUO whose eigenvalues are fitted to the MARVEL energy levels. The matrix also includes coupling terms obtained from the refinement of the ab initio potential energy and spin-orbit coupling curves. Calculated and observed energy levels agree well with each other, validating the applicability of our method and providing a useful model for this open shell system.

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“…Este resultado [215] também está em desacordo com o recente trabalho de Cheng et al [219]. Além disso, os presentes achados parecem estar bem suportados pelos cálculos MRCI mais recentes [211,219].…”

Section: Resultados E Discussõesunclassified

“…A energia de excitação relativa ao estado-X foi deduzida ser de T e (A) = 44.080 cm −1 , que se desvia da experimental [55] por apenas 173,60 cm −1 . Este valor é consistente com outro resultado do estado-da-arte [211]. Por sua vez, difere em cerca de 1.057 cm −1 e 1.191 cm −1 dos valores relatados em [215] e [53], respectivamente.…”

Section: Resultados E Discussõesunclassified

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Estrutura eletrônica, espectroscopia e dinâmica quase-clássica de sistemas moleculares: um estudo teórico

Silva¹

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Neste trabalho, cálculos de estrutura eletrônica foram realizados visando investigar espécies formadas de [Li,N,O,S]. Através deste estudo, foi possível identificar que o acoplamento spin-órbita possui papel fundamental nos espectros moleculares dos diátomos N2, NO e LiO. Em particular, usamos os resultados obtidos para o radical NO a fim de examinar a técnica de aprisionamento por spin. Esta técnica tem por finalidade detectar radicais livres com de curtos tempos de vida em sistemas biológicos. Uma proposta de construção de superfície de energia potencial para a espécie LiS2 é discutida utilizando como base os resultados para a diatômica LiS. Para o N2, nossas predições indicam um novo sistema de bandas nunca antes observado. Além do mais, considerando a metodologia das trajetórias quase-clássicas, analisou-se a formação do mínimo de Van der Waals ArSO2 gerado a partir de colisões entre o átomo de argônio e o dióxido de enxofre.

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Theoretical study of spectral parameters for the γ and β band systems of NO for atmosphere and high temperature

Cited by 8 publications

References 29 publications

A spectroscopic model for the low-lying electronic states of NO

A spectroscopic model for the low-lying electronic states of NO

A spectroscopic model for the low-lying electronic states of NO

Estrutura eletrônica, espectroscopia e dinâmica quase-clássica de sistemas moleculares: um estudo teórico

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