Electronic structure calculations and quantum dynamics of rotational deexcitation of CNNC by He

Abstract

Quantum dynamics of rotational transitions of the diisocyanogen (CNNC) molecule undergoing collision with helium (He) atom occurring in the interstellar medium (ISM) has been studied. The rotational deexcitation cross sections...

Rotational transitions of COH+ and He: New interaction potential, bound states, scattering and pressure broadening cross-sections

“…These resonances disappear at higher energies. Similar trend 47 and behaviour 48 of plots are also noticed in recent work and HCO + -He system 17 . Additionally, Figure 6 illustrates how the cross-sections for ∆j=-1 transitions increase as the value of j increases and as ∆j rises, the cross-sections (σ j→j ′ ) for j→j'=0 transitions become smaller.…”

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

“…On the other hand, shape resonances occur due to tunneling effects through the centrifugal barrier. It should be emphasized that the shapes of the cross-sections shown in this study resemble those that were calculated by Ritika et al 30 Furthermore, as the value of j increases, the trend for the cross-sections is a general rise, which is typical behavior for rotational deexcitation. Fig.…”

“…It is interesting to compare the similarities and differences between our computed reduced PES for CNNC-H 2 and the PES for CNNC-He from Ritika et al, obtained using a similar theoretical approach. 30 Both PESs exhibit similar overall behavior, with global minima at an angle of 901, but the depth of the well for CNNC-He was 69.46 cm À1 at R = 3.0 Å, which differs from reduced CNNC-H 2 . This well-depth value of CNNC-para-H 2 also aligns with the reduced well-depth value of NCCN-para-H 2 , which is 113 cm À1 .…”

“…, helium and hydrogen, in the ISM. Recently, the rate coefficients of the CNNC–He 30 complex for rotational deexcitation transitions have been computed by Ritika et al , but with H 2 its collisional data are not available. It is important to note that calculations of abundance ratios demand highly accurate rate coefficients due to collisions with molecular hydrogen (H 2 ), the primary collision partner in the ISM.…”

Rotational Excitation of NCCN by p-H2(jc = 0) at Low Temperatures

“…NCCN (cyanogen) is a potential interstellar medium (ISM) gas molecule, with its abundance theorized to be around (1–10) × 10 –8 relative to H 2 by Agúndez et al, using its dipole active neighbor NCCNH + . , The species is already detected in Titan’s atmosphere and has been studied extensively, being one of the key precursors of organic compounds. , At present, the species is still proposed to exist in ISM theoretically because its direct detection through radio-astronomy is impossible given the microwave inactive nature of the species. This is due to the fact that NCCN lacks a dipole moment similar to its isomer CNNC, owing to its center of symmetry. However, the detection of CNCN in ISM L483 and possibly in TMC-1 makes NCCN a strong candidate for future detection .…”