An accurate NH2(X2A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(2D) + H2(X1Σ+g) reaction

Li, Ximing; Qin, Zhaohui; Li, Jing

doi:10.1039/d2cp01961b

Cited by 7 publications

(1 citation statement)

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“…Such difference corresponds to different PECs of the B 3 u Sstate, in which we considered the avoided crossing with the E 3 u Sstate. To better reproduce the spectrum of the Schumann-Runge band, we use the CHIPR program (Rocha & Varandas 2019Chen et al 2022Chen et al , 2023Li et al 2022Li et al , 2023 in combination with experimental energy levels (Krupenie 1972) to refine the PECs of the B 3 u Sand X 3 g Sstates. Here, we present a brief overview for the theory of this method.…”

Section: Pecs and Tdmsmentioning

confidence: 99%

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂

Qin,

Hu,

Bai

et al. 2023

ApJS

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The photodissociation of O2 is thought to play a vital role in blocking UV radiation in the Earth’s atmosphere and likely has great importance in characterizing exoplanetary atmospheres. This work considers four photodissociation processes of O2 associated with its four electronic states, whose potential energy curves and transition dipole moments are calculated at the icMRCI+Q/aug-cc-pwCV5Z-DK level of theory. The quantum-mechanical approach is used to compute the state-resolved cross sections for two triplet transitions from the ground X 3 Σ g − state to the excited B 3 Σ u − and E 3 Σ u − states, and for two singlet transitions from the a 1Δg and b 1 Σ g + states to the 1 1Πu state, with a consideration of photon wavelengths from 500 Å to the relevant threshold. Assuming the populations of the initial states satisfy a Boltzmann distribution, the temperature-dependent photodissociation cross sections are estimated at gas dynamic temperatures of 0–10,000 K, in which the discrete progressions of the B 3 Σ u − ← X 3 Σ g − and E 3 Σ u − ← X 3 Σ g − transitions are also considered. The photodissociation rates of O2 in the interstellar, solar, and blackbody radiation fields are also calculated using the temperature-dependent cross sections. The resulting photodissociation cross sections and rates are important for the atmospheric chemistry of Earth and may be also useful for the atmospheric exploration of exoplanets.

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Section: Pecs and Tdmsmentioning

confidence: 99%

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂

Qin,

Hu,

Bai

et al. 2023

ApJS

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Quantum dynamics of the P(2D) + H2 (X1Σg+) → PH (X3Σ-) + H(2S) reaction

Chen,

Qin,

Liu

2024

Chemical Physics Letters

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Transport collision integrals for C(5S)-H(2S), C(1S)-H(2S), C(1D)-H(2S), and C(3P)-H(2S) interactions

Hou,

Qin,

Liu

2023

Physics of Fluids

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Transport collision integrals of interacting atoms or ions are essential in modeling transport properties of high-temperature gases and plasmas. Here, we obtained the potential energy curves (PECs) of CH using the state-of-the-art ab initio methods. The PECs were also extrapolated to investigate the transport collision integrals for C(3P)-H(2S), C(5S)-H(2S), C(1S)-H(2S), and C(1D)-H(2S) interactions, in which the interactions between the excited C(5S), C(1S), and C(1D) atoms and the ground H(2S) atoms were calculated for the first time. The resulting transport collision integrals were fitted to simple functional forms for ease of use in plasma modeling. Our transport collision integrals can provide data references for computing transport properties of high-temperature plasmas involving C and H atoms.

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An accurate NH₂(X²A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(²D) + H₂(X¹Σ+g) reaction

Abstract: The amidogen radical (NH2) and its associated N(2D) + H2 (X1Σg+) → H(2S) + NH(X3Σ−) reaction have great significances in the interstellar chemistry and the accurate potential energy surface (PES)...

Cited by 7 publications

References 75 publications

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂

Quantum dynamics of the P(2D) + H2 (X1Σg+) → PH (X3Σ-) + H(2S) reaction

Transport collision integrals for C(5S)-H(2S), C(1S)-H(2S), C(1D)-H(2S), and C(3P)-H(2S) interactions

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An accurate NH2(X2A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(2D) + H2(X1Σ+g) reaction

Abstract: The amidogen radical (NH2) and its associated N(2D) + H2 (X1Σg+) → H(2S) + NH(X3Σ−) reaction have great significances in the interstellar chemistry and the accurate potential energy surface (PES)...

Cited by 7 publications

References 75 publications

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2

Quantum dynamics of the P(2D) + H2 (X1Σg+) → PH (X3Σ-) + H(2S) reaction

Transport collision integrals for C(5S)-H(2S), C(1S)-H(2S), C(1D)-H(2S), and C(3P)-H(2S) interactions

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An accurate NH₂(X²A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N(²D) + H₂(X¹Σ+g) reaction

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂

A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O₂