Hyperfine excitation of linear molecules by para- and ortho-H2: application to the HCl-H2 system.
نویسندگان
چکیده
The determination of hyperfine structure resolved excitation cross sections and rate coefficients due to H2 collisions is required to interpret astronomical spectra. In this paper, we present several theoretical approaches to compute these data. An almost exact recoupling approach and approximate sudden methods are presented. We apply these different approaches to the HCl-H2 collisional system in order to evaluate their respective accuracy. HCl-H2 hyperfine structure resolved cross sections and rate coefficients are then computed using recoupling and approximate sudden methods. As expected, the approximate sudden approaches are more accurate when the collision energy increases and the results suggest that these approaches work better for para-H2 than for ortho-H2 colliding partner. For the first time, we present HCl-H2 hyperfine structure resolved rate coefficients, computed here for temperatures ranging from 5 to 300 K. The usual Δj1 = ΔF1 propensity rules are observed for the hyperfine transitions. The new rate coefficients will significantly help the interpretation of interstellar HCl emission lines observed with current and future telescopes. We expect that these new data will allow a better determination of the HCl abundance in the interstellar medium, that is crucial to understand the interstellar chlorine chemistry.
منابع مشابه
Near-resonant rotational energy transfer in HCl-H2 inelastic collisions.
We present a new four-dimensional (4D) potential energy surface for the HCl-H2 van der Waals system. Both molecules were treated as rigid rotors. Potential energy surface was obtained from electronic structure calculations using a coupled cluster with single, double, and perturbative triple excitations method. The four atoms were described using the augmented correlation-consistent quadruple ze...
متن کاملRotational excitation of the interstellar NH2 radical by H2.
We present quantum close-coupling calculations for the rotational excitation of the interstellar amidogen radical NH2 due to collisions with H2 molecules. The calculations are based on a recent, high-accuracy full-dimensional NH4 potential energy surface adapted for rigid-rotor scattering calculations. The collisional cross section calculations are performed for all transitions among the first ...
متن کاملInfluence of a new potential energy surface on the rotational (de)excitation of H2O by H2 at low temperature
Aims. Using a newly determined 5D potential energy surface for H2–H2O we provide an extended and revised set of rate coefficients for de-excitation of the lowest 10 paraand 10 orthorotational levels of H2O by collisions with para-( j = 0) and ortho-H2( j = 1), for kinetic temperatures from 5 K to 20 K. Methods. Our close coupling scattering calculations involve a slightly improved set of couple...
متن کاملThe Ratio of Ortho- to Para-H2 in Photodissociation Regions
We discuss the ratio of orthoto para-H2 in photodissociation regions (PDRs). We draw attention to an apparent confusion in the literature between the ortho-to-para ratio of molecules in FUV-pumped vibrationally excited states, and the total H2 ortho-to-para abundance ratio. These ratios are not the same because the process of FUV-pumping of fluorescent H2 emission in PDRs occurs via optically t...
متن کاملENDOR evidence of electron-H2 interaction in a fulleride embedding H2.
An endofulleropyrrolidine, with H2 as a guest, has been reduced to a paramagnetic endofulleride radical anion. The magnetic interaction between the electron delocalized on the fullerene cage and the guest H2 has been probed by pulsed ENDOR. The experimental hyperfine couplings between the electron and the H2 guest were measured, and their values agree very well with DFT calculations. This agree...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The Journal of chemical physics
دوره 141 16 شماره
صفحات -
تاریخ انتشار 2014