New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H2 (jp = 0)

Ritika,; Dhilip Kumar, T. J.

doi:10.1039/d3cp03354f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp03354f

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New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H₂ (j_p = 0)

Ritika,

T. J. Dhilip Kumar

Abstract: The objective of this study is to enhance our understanding of the existence of molecules in interstellar space by determining the collisional rate coefficients with the most prevalent species. The...

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Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Ritika,

Dhilip Kumar

2023

ChemPhysChem

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We present new calculations of metastable isomer of HCO+, i.e., COH+ in collision with He. The COH+ has been suggested as an alternative H2 tracer, which makes it of great interest for astrophysical studies. COH+ was first observed in astronomical space towards SgrB2 with observation of J=1→0, J=2→1 and J=3→2 lines. Calculations are based on new ab initio potential energy surfaces (PES) of charged complex COH+‐He using the CCSD(T) in conjunction with aug‐cc‐pVQZ basis set. The PES has well depth of ‐836.5 cm−1 towards H‐end at the COH+−He distance (R) of 2.9 Å in linear orientation. To test the new PES, the calculations of bound‐state are carried out and pressure broadening cross‐sections of COH+ with He collisions are computed for kinetic energies up to 150 cm−1 using accurate close‐coupling method. Further, the pressure broadening and shift coefficients have been calculated from the corresponding real and imaginary parts of cross‐sections for first six rotational transitions. The data obtained is found to be in same order as the HCO+‐He system. Further, the results of rate coefficients are compared with reported COH+‐He and HCO+‐He data. The results generated by this study are believed to be useful for both laboratory and future astrophysical research.

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Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Ritika,

Dhilip Kumar

2023

ChemPhysChem

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NCCP collisions with para-H2: Accurate potential energy surface and quantum dynamics at interstellar temperatures

Ritika,

Dhilip Kumar

2023

Monthly Notices of the Royal Astronomical Society

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The effect of para-hydrogen (jp = 0) collisions on the rotational de-excitation transitions of molecule NCCP is investigated in this study. The scattering information is obtained by spherically averaging a four-dimensional potential energy surface (4DPES) over various H2 molecule orientations. The calculations used the CCSD(T)-F12a method and aug-cc-pVTZ basis set to generate a 4DPES for the NCCP–H2 van der Waals system. Within the NCCP–para-H2 4DPES, a minimum energy point of 191.82 cm−1 is attained at a distance of 3.6 Å from the centre of mass of H2 and NCCP. To compute cross-sectional data for NCCP interacting with para-H2 (jp = 0), close coupling calculations are employed, encompassing total energies up to 600 cm−1. The resulting rate coefficients [$k_{j{\rightarrow }j^{\prime }}(T$)] are calculated across a temperature range spanning from 5 K to 200 K. In accordance with propensity, even Δj = −2 transitions are highly preferred. Comparatively, the derived $k_{j{\rightarrow }j^{\prime }}(T$) for NCCP–H2 are determined to be 1.5–4.5 times of NCCP–He. This observation implies that relying on a scaling factor of 1.38 to extrapolate rate coefficients for H2 collisions from those of NCCP–He is not a reliable approach.

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New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H₂ (j_p = 0)

Abstract: The objective of this study is to enhance our understanding of the existence of molecules in interstellar space by determining the collisional rate coefficients with the most prevalent species. The...

Cited by 2 publications

References 50 publications

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

NCCP collisions with para-H2: Accurate potential energy surface and quantum dynamics at interstellar temperatures

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New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H2 (jp = 0)

Abstract: The objective of this study is to enhance our understanding of the existence of molecules in interstellar space by determining the collisional rate coefficients with the most prevalent species. The...

Cited by 2 publications

References 50 publications

Rotational Transitions of COH+ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Rotational Transitions of COH+ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

NCCP collisions with para-H2: Accurate potential energy surface and quantum dynamics at interstellar temperatures

Contact Info

Product

Resources

About

New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H₂ (j_p = 0)

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

Rotational Transitions of COH⁺ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**