In this work, we investigated rotationally inelastic scattering of both hydronium ion forms, p-H3O+ and o-H3O+, colliding with a helium atom.

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Rotational inelastic scattering of silyl cyanide (SiH3CN) molecule with helium (He) atoms is investigated. Three-Dimensional Potential Energy Surface (3D-PES) for the SiH3CN-He interacting system is carried out. The ab initio 3D-PES is computed using explicitly correlated Coupled Cluster approach with Single, Double and perturbative Triple excitation CCSD(T)-F12a connected to augmented-correlation consistent-polarized Valence Triple Zeta (aVTZ) Gaussian basis set. A global minimum at (R = 6.35 bohr; θ = 90○; φ = 60○) with a well depth of 52.99 cm−1 is pointed out. Inelastic rotational cross-sections are emphasized for the 22 first rotational levels for total energy up to 500 cm−1 via Close Coupling (CC) approach in the case of A-SiH3CN and for the 24 first rotational levels for total energy up to 100 cm−1 via CC and from 100 cm−1 to 500 cm−1 via Coupled States (CS) in the case of E-SiH3CN. Rate coefficients are derived for temperature until 80 K for both A- and E-SiH3CN-He systems. Propensity rules are obtained for |ΔJ| = 2 processes with broken parity for A-SiH3CN and for |ΔJ| = 2 processes with |ΔK| = 0 and unbroken parity for E-SiH3CN.

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This paper reports the rotational excitation of the alkali sodium hydroxide molecule (X 1 S + ) by collision with helium atom. We present a new 2D potential energy surface (PES) for NaOH-He van der Waals complex. The PES was computed at the coupled cluster level of theory with single, double and perturbative triple excitation (CCSD(T)) using the aug-cc-pVQZ basis sets for the four atoms with bound functions. A global minimum of −100.15 cm −1 is found at linear geometry He-NaOH and a local minimum of −21.94 cm −1 is located at linear geometry He-HONa. The scattering calculations were performed, via close coupling approach, for a grid of total energies up to 1500 cm −1 to ensure converged state-to-state rate coefficients for kinetic temperatures ranging from 5K up to 300K among the first 13 rotational levels. Propensity rules that favor Δj=±1 transitions are found. These new rates have great potential for NaOH detection in the interstellar medium.