Detection of PLP Structure for Accurate Determination of Propagation Rate Coefficients over an Enhanced Range of PLP-SEC Conditions

2018 ◽  
Vol 52 (1) ◽  
pp. 55-71 ◽  
Author(s):  
Anatoly N. Nikitin ◽  
Igor Lacık ◽  
Robin A. Hutchinson ◽  
Michael Buback ◽  
Gregory T. Russell
2020 ◽  
Vol 498 (4) ◽  
pp. 5361-5366
Author(s):  
Paul J Dagdigian

ABSTRACT This paper addresses the need for accurate rate coefficients for transitions between fine- and hyperfine-structure resolved rotational transitions in the formyl (HCO) radical induced by collisions with the two nuclear spin modifications of H2, the dominant molecule in the interstellar medium (ISM). These rate coefficients, as well as radiative transition rate coefficients, are required for accurate determination of the abundance of HCO in the ISM. Time-independent close-coupling quantum scattering calculations have been used to compute rate coefficients for (de-)excitation of HCO in collisions with para- and ortho-H2. These calculations utilized a potential energy surface for the interaction of HCO with H2 recently computed by the explicitly correlated RCCSD(T)-F12a coupled-cluster method. Rate coefficients for temperatures ranging from 5 to 400 K were calculated for all transitions among the fine and hyperfine levels associated with the first 22 rotational levels of HCO, whose energies are less than or equal to 144 K.


1998 ◽  
Vol 31 (5) ◽  
pp. 1542-1547 ◽  
Author(s):  
R. A. Hutchinson ◽  
S. Beuermann ◽  
D. A. Paquet ◽  
J. H. McMinn ◽  
C. Jackson

2020 ◽  
Vol 365 (12) ◽  
Author(s):  
E. Sahnoun ◽  
M. Ben Khalifa ◽  
F. Khadri ◽  
K. Hammami

AbstractDespite that the tricarbon monosulfide (C3S) is among the first sulfur-containing carbon-chain molecules to be detected in the interstellar medium, no studies focused on the determination of its collisional rates. These rate coefficients are essential to estimate the abundance of C3S in the interstellar medium. Computations of the C3S($^{1}\Sigma^{+}$ Σ + 1 ) downward rate coefficients, induced by collision with He, are performed by averaging the integral cross sections at low temperature (below $25~\text{K}$ 25 K ). Calculations of the cross sections in the close-coupling quantum time independent formalism for $E_{c}\leq110~\text{cm}^{-1}$ E c ≤ 110 cm − 1 and $J\leq10$ J ≤ 10 are based on a new 2-D potential energy surface. This PES is obtained from the explicit correlated coupled cluster with a single, double and perturbative triple excitation [ccsd(t)-f12] ab initio approach and the aug-cc-pVTZ basis sets. The PES have a global minimum of $-55.69~\text{cm}^{-1}$ − 55.69 cm − 1 located at $R=6.25$ R = 6.25 bohr and $\theta=94^{\circ}$ θ = 94 ∘ , and a second minimum of $-36.95~\text{cm}^{-1}$ − 36.95 cm − 1 at $R=9.35$ R = 9.35 bohr and $\theta=0^{\circ}$ θ = 0 ∘ . A comparison of C3S rates with those of the isoelectronic molecule C3O was made. The results indicate a great temperature dependence of the rates for transitions of $\Delta J>2$ Δ J > 2 . We expect that the new collisional data will allow for accurate determination of the C3S abundance in several interstellar regions.


2010 ◽  
Vol 43 (24) ◽  
pp. 10427-10434 ◽  
Author(s):  
Tanja Junkers ◽  
Maria Schneider-Baumann ◽  
Sandy S. P. Koo ◽  
Patrice Castignolles ◽  
Christopher Barner-Kowollik

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