Gas Phase LIF Study of theb1Σ+(b0+) ↔X3Σ−(X10+,X21) Transition of NI

Shestakov, O.; Gielen, Ralf; Setzer, K.D.; Fink, E.H.

doi:10.1006/jmsp.1998.7590

Cited by 17 publications

(4 citation statements)

References 13 publications

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“…Previous theoretical and experimental results are also provided in the tables for comparison. The R e and ω e values of our icMRCI + Q/CBS + CV + DK + SOC calculations are in relatively good agreement with available experimental results, with difference less than 0.011 Å and 6.95 cm −1 of the ground triplet states, and less than 0.005 Å and 7.65 cm −1 for excited singlet states of NXs. Our calculated ω e χ e , B e , and α e of X 3 Σ − , a 1 Δ, and b 1 Σ + states of NXs at icMRCI + Q/CBS + CV + DK + SOC level are also consistent with experimental measurements, with discrepancy less than 0.46 cm −1 , 0.009 cm −1 , and 0.0003 cm −1 , respectively (see Supporting Information Tables S2‐S4).…”

Section: Resultssupporting

confidence: 88%

“…The spectroscopic study of NXs could date back to more than 70 years ago when the emission spectrum of NBr (later assigned to the b 1 Σ + ‐X 3 Σ − transition) was first observed by Elliott . After that, the structure and spectra of NXs have been investigated using various experimental techniques, such as infrared spectroscopy, microwave spectroscopy, emission spectroscopy, laser‐induced fluorescence . The a 1 Δ‐X 3 Σ − and b 1 Σ + ‐X 3 Σ − transitions of NF, NCl, and NBr have been observed and spectroscopic parameters of the X 3 Σ − , a 1 Δ, and b 1 Σ + states have been achieved.…”

Section: Introductionmentioning

confidence: 99%

“…The a 1 Δ‐X 3 Σ − and b 1 Σ + ‐X 3 Σ − transitions of NF, NCl, and NBr have been observed and spectroscopic parameters of the X 3 Σ − , a 1 Δ, and b 1 Σ + states have been achieved. For NI only the b 1 Σ + ‐X 3 Σ − transition has been studied by absorption/laser emission spectroscopy and laser‐induced fluorescence spectroscopy, from which the rotational and vibrational constants of the X 3 Σ − and b 1 Σ + states have been obtained. Theoretically, the potential energy curves (PECs) for the X 3 Σ − , a 1 Δ, and b 1 Σ + states of NF have been investigated using various methods, such as multireference double‐excitation configuration interaction (MRDCI), the new multireference Brillouin‐Wigner coupled cluster singles and doubles method (MRBWCCSD), multireference configuration interaction (MRCI), and the modern valence bond methods .…”

Section: Introductionmentioning

confidence: 99%

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Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Shan

Yin

Liu

et al. 2018

Int J of Quantum Chemistry

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Internally contracted multireference configuration interaction (icMRCI) calculations of the ground state (X 3 R 2 ), the first excited state (a 1 D) as well as the second excited state (b 1 R 1 ) have been performed for a series of halogenated nitrenes NXs (X 5 Cl, Br, and I). Accurate spectroscopic constants of these lowest three electronic states of each NX were obtained in this work using MRCI methods with aug-cc-pVXZ (X 5 T, Q, 5) basis sets and complete basis set (CBS) limit. In addition, various corrections, including the Davidson correction, scalar relativistic effect, corevalence correlation, and spin-orbit coupling effect, have been studied in calculating spectroscopic constants, especially for heavy-atom nitrenes. Comparisons have been made with previous computational and experimental results where available. The icMRCI 1 Q calculations presented in this work provide a comprehensive series of results at a consistent high level of theory for all of the halogenated nitrenes. K E Y W O R D Score-valence correlation, icMRCI1Q, nitrenes, scalar relativistic effect, spectroscopic constants, spin-orbit coupling effect 1 | I N TR ODU C TI ON Halogenated nitrenes NXs (X 5 F, Cl, Br, I) are sextet, neutral, and highly reactive molecular species where the nitrogen atom shows a monovalent nature. Derived from the photochemical process of the halogen azides XN 3 !N 2 1 NX (X 5 F, Cl, Br, I), [1][2][3] the radical NXs play an important photochemical role in the upper atmosphere and interstellar space because of their relatively high contents of the constituent elements in the space. [4,5] Halogenated nitrenes are also expected to be a possible candidate for the application in chemical energy storage sources since there exists two metastable excited states, a 1 D and b 1 R 1 of NXs. [6][7][8] Particularly, the a 1 D state of NF or NCl could be used for pumping the 2 P 1/2 -2 P 3/2 transition of atomic iodine in a successful demonstration of an efficient chemical laser. [9][10][11][12][13] Accurate spectroscopic information about these low-lying electronic states is essential to understand the dynamics and kinetics of chemical processes involving halogenated nitrenes.As analogs to halogenated carbenes, the two unpaired electrons of NX can couple either as a singlet or triplet state very close in energy. Being iso-valent with O 2 , all halogenated nitrenes studied to date have a triplet ground state of X 3 R 2 . The two low-lying excited singlet states, a 1 D and b 1 R 1 , resulting from the same electron configuration (p 4 p* 2 ), could exhibit quite different reactivity comparing to the triplet ground electronic state.The spectroscopy of these low-lying states, the singlet-triplet energy splitting, as well as their reactivity, has been the subject of a myriad of investigations in the literature. [14] The spectroscopic study of NXs could date back to more than 70 years ago when the emission spectrum of NBr (later assigned to the b 1 R 1 -X 3 R 2 transition [15] ) was first observed by Elliott. [16] After that, the stru...

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Shan

Yin

Liu

et al. 2018

Int J of Quantum Chemistry

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“…The experimental setup has been described in a recent paper on LIF studies of the b 1 ⌺ ϩ 4 X 3 ⌺ Ϫ transition of nitrogen iodide (5), so only a brief description is given here. Ground state SbH(SbD) radicals were produced by reaction of micro-wave-discharged hydrogen (deuterium) with antimony vapor which was generated by passing argon carrier gas over antimony shot heated to Ϸ700 K in a quartz tube.…”

Section: Methodsmentioning

confidence: 99%

LIF Study of the b1Σ+(b0+) ↔ X3Σ−(X10+,X21) Transitions of SbH and SbD

Shestakov

Gielen

Pravilov

et al. 1998

Journal of Molecular Spectroscopy

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The Improved Deformed Exponential‐type Potential Energy Model for N₂, NI, ScI, and RbH Diatomic Molecules

Okorie

Ikot

Chukwuocha

2020

Bulletin Korean Chem Soc

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The dissociation energy and the equilibrium bond length have been employed as explicit parameters to obtain an improved version of the deformed exponential‐type potential (IDEP). The potential parameters have been defined in terms of the molecular parameters. The IDEP has been used to model an inter‐nuclear interaction potential curves for different electronic states of dinitrogen, nitrogen monoiodide, scandium monoiodide, and rubidium hydride molecules. Also, we have obtained the average absolute deviations of the IDEP from the experimental Rydberg‐Klein‐Rees (RKR) data points of the dissociation energy for the selected diatomic molecules. This study has shown to be highly relevant to the study of thermodynamic and thermochemical functions of diatomic molecules since the IDEP is considered efficient for the description of potential energy interaction.

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Gas Phase LIF Study of theb1Σ+(b0+) ↔X3Σ−(X10+,X21) Transition of NI

Cited by 17 publications

References 13 publications

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

LIF Study of the b1Σ+(b0+) ↔ X3Σ−(X10+,X21) Transitions of SbH and SbD

The Improved Deformed Exponential‐type Potential Energy Model for N₂, NI, ScI, and RbH Diatomic Molecules

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Gas Phase LIF Study of theb1Σ+(b0+) ↔X3Σ−(X10+,X21) Transition of NI

Cited by 17 publications

References 13 publications

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

LIF Study of the b1Σ+(b0+) ↔ X3Σ−(X10+,X21) Transitions of SbH and SbD

The Improved Deformed Exponential‐type Potential Energy Model for N2, NI, ScI, and RbH Diatomic Molecules

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The Improved Deformed Exponential‐type Potential Energy Model for N₂, NI, ScI, and RbH Diatomic Molecules