A theoretical study on low-lying electronic states and spectroscopic properties of PH

Gao, Yufeng; Gao, Tao

doi:10.1016/j.saa.2013.07.009

Cited by 6 publications

(14 citation statements)

References 30 publications

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“…In Table 2 , our calculated R e and B e values of the

state of PH are 1.422 Å and 8.5256 cm −1 , respectively, which agree perfectly with the experimental measurements (1.4223 Å and 8.5371 cm −1 ) ( Huber and Herzberg, 1979 ). The present calculated ω e and ω e χ e values of the

state are 2,389.89 cm −1 and 46.88 cm −1 , respectively, which are in very good agreement with the previous theoretical results (2,392.51 cm −1 and 47.5 cm −1 ) ( Gao and Gao, 2014 ). For the

state of PH, our calculated T e value (7,326.99 cm −1 ) is much closer to the experimental value (7,660 cm −1 ) ( Huber and Herzberg, 1979 ) than the old one (7,140 cm −1 ) ( Gao and Gao, 2014 ).…”

Section: Resultssupporting

confidence: 92%

“…The present calculated ω e and ω e χ e values of the

state are 2,389.89 cm −1 and 46.88 cm −1 , respectively, which are in very good agreement with the previous theoretical results (2,392.51 cm −1 and 47.5 cm −1 ) ( Gao and Gao, 2014 ). For the

state are computed to be 1.422 Å, 2,391.75 cm −1 , 41.48 cm −1 , 3.6511 eV and 8.5476 cm −1 , respectively, which agree very well with the corresponding theoretical results (1.422 Å, 2,390.2 cm −1 , 42.5 cm −1 , 3.65 eV and 8.5348 cm −1 ) ( Gao and Gao, 2014 ).…”

Section: Resultssupporting

confidence: 92%

“…For the

state of PH is computed to be 14,223.05 cm −1 , which is much closer to the experimental result of 14,325.5 ± 0.1 cm −1 ( Droege and Engelking, 1984 ) than the previous calculation (14,160.5 cm −1 ) ( Gao and Gao, 2014 ).…”

Section: Resultssupporting

confidence: 79%

“… b Estimated using isotope relations in Reference ( Rostas et al, 1974 ). c Reference ( Gao and Gao, 2014 ). d Reference ( Droege and Engelking, 1984 ).…”

Section: Resultsmentioning

confidence: 99%

“…In 1992, the transition moments of the

→

transition and dipole moments of the first five low-lying states of PH were computed by an ab initio effective valence shell Hamiltonian method ( Park and Sun, 1992 ). In 2014, Gao and Gao (2014) investigated the spectroscopic properties of six low-lying Λ-S states and predissociation mechanisms of the

state for PH using the icMRCI + Q method.…”

Section: Introductionmentioning

confidence: 99%

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Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

Bian

2021

Front. Chem.

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By means of highly accurate ab initio calculations, we identify two excellent ultracold molecular candidates from group VA hydrides. We find that NH and PH are suitable for the production of ultracold molecules, and the feasibility and advantage of two laser cooling schemes are demonstrated, which involve different spin-orbit states (A3Π2 and X3Σ1− ). The internally contracted multireference configuration interaction method is applied in calculations of the six low-lying Λ-S states of NH and PH with the spin-orbit coupling effects included, and excellent agreement is achieved between the computed and experimental spectroscopic data. We find that the locations of crossing point between the A3Π and Σ−5 states of NH and PH are higher than the corresponding v′ = 2 vibrational levels of the A3Π state indicating that the crossings with higher electronic states would not affect laser cooling. Meanwhile, the extremely small vibrational branching loss ratios of the A3Π2 → a1Δ2 transition for NH and PH (NH: 1.81 × 10–8; PH: 1.08 × 10–6) indicate that the a1Δ2 intermediate electronic state will not interfere with the laser cooling. Consequently, we construct feasible laser-cooling schemes for NH and PH using three lasers based on the A3Π2 → X3Σ1− transition, which feature highly diagonal vibrational branching ratio R00 (NH: 0.9952; PH: 0.9977), the large number of scattered photons (NH: 1.04×105; PH: 8.32×106) and very short radiative lifetimes (NH: 474 ns; PH: 526 ns). Our work suggests that feasible laser-cooling schemes could be established for a molecular system with extra electronic states close to those chosen for laser-cooling.

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“…In Table 2 , our calculated R e and B e values of the

state are 2,389.89 cm −1 and 46.88 cm −1 , respectively, which are in very good agreement with the previous theoretical results (2,392.51 cm −1 and 47.5 cm −1 ) ( Gao and Gao, 2014 ). For the

Section: Resultssupporting

confidence: 92%

“…The present calculated ω e and ω e χ e values of the

state are 2,389.89 cm −1 and 46.88 cm −1 , respectively, which are in very good agreement with the previous theoretical results (2,392.51 cm −1 and 47.5 cm −1 ) ( Gao and Gao, 2014 ). For the

Section: Resultssupporting

confidence: 92%

“…For the

Section: Resultssupporting

confidence: 79%

“… b Estimated using isotope relations in Reference ( Rostas et al, 1974 ). c Reference ( Gao and Gao, 2014 ). d Reference ( Droege and Engelking, 1984 ).…”

Section: Resultsmentioning

confidence: 99%

“…In 1992, the transition moments of the

→

state for PH using the icMRCI + Q method.…”

Section: Introductionmentioning

confidence: 99%

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Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

Bian

2021

Front. Chem.

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High-Temperature Line List of Phosphaethyne (HCP)

Chen,

Qin,

Liu

2024

J. Phys. Chem. A

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Phosphaethyne (HCP) has been detected in circumstellar envelopes; its spectroscopic line list is helpful for modeling the relevant atmospheric opacity. We present the first comprehensive line list for HCP(X 1 Σ + ) using robust first-principles methods. The analytical potential energy surface and dipole moment surface were constructed based on 26478 ab initio points from coupledcluster calculations, along with the considerations of core−valence electron correlation and scalar relativistic effects. The variational nuclear motion program TROVE was used to obtain the ro-vibrational energy levels, Einstein A coefficients, and so on. The Jdependent Coriolis-decoupled Hamiltonian was adopted in the variational calculations with k ≤ 20, and the linear molecule treatment was applied to consider the l-type doubling of the bending vibration. The line list contains almost 0.45 billion transitions between 1.21 million levels with rotational excitation up to J = 200. It covers the wavenumber range of 0−9000 cm −1 (wavelengths above 1.11 μm) and is suitable for temperatures up to 3000 K. The millimeter wave spectra agree well with the experiments, and the Fermi resonance between 2v 2 and v 3 bands has been reproduced.

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A global CHIPR potential energy surface of PH₂(X²B₁) via extrapolation to the complete basis set limit and the dynamics of P(²D) + H₂(X¹Σ+g) → PH(X³Σ⁻) + H(²S)

Chen

Qin

2022

Phys. Chem. Chem. Phys.

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A theoretical study on low-lying electronic states and spectroscopic properties of PH

Cited by 6 publications

References 30 publications

Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

High-Temperature Line List of Phosphaethyne (HCP)

A global CHIPR potential energy surface of PH₂(X²B₁) via extrapolation to the complete basis set limit and the dynamics of P(²D) + H₂(X¹Σ+g) → PH(X³Σ⁻) + H(²S)

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A theoretical study on low-lying electronic states and spectroscopic properties of PH

Cited by 6 publications

References 30 publications

Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?

High-Temperature Line List of Phosphaethyne (HCP)

A global CHIPR potential energy surface of PH2(X2B1) via extrapolation to the complete basis set limit and the dynamics of P(2D) + H2(X1Σ+g) → PH(X3Σ−) + H(2S)

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A global CHIPR potential energy surface of PH₂(X²B₁) via extrapolation to the complete basis set limit and the dynamics of P(²D) + H₂(X¹Σ+g) → PH(X³Σ⁻) + H(²S)