State-to-state rotational transitions in H2_2+H2_2 collisions at low temperatures

We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range of energies, extending from the ultracold limit to the super-thermal region. The two most recently published potential energy surfaces for the H$_2$-H$_2$ complex, the so-called DJ (Diep and Johnson, 2000) and BMKP (Boothroyd et al., 2002) surfaces, are quantitatively evaluated and compared through the investigation of rotational transitions in H$_2$+H$_2$ collisions within rigid rotor approximation. The BMKP surface is expected to be an improvement, approaching chemical accuracy, over all conformations of the potential energy surface compared to previous calculations of H$_2$-H$_2$ interaction. We found significant differences in rotational excitation/de-excitation cross sections computed on the two surfaces in collisions between two para-H$_2$ molecules. The discrepancy persists over a large range of energies from the ultracold regime to thermal energies and occurs for several low-lying initial rotational levels. Good agreement is found with experiment (Mat\'e et al., 2005) for the lowest rotational excitation process, but only with the use of the DJ potential. Rate coefficients computed with the BMKP potential are an order of magnitude smaller.Comment: Accepted by J. Chem. Phy

Rotational quenching rate coefficients for H_2 in collisions with H_2 from 2 to 10,000 K

Rate coefficients for rotational transitions in H_2 induced by H_2 impact are presented. Extensive quantum mechanical coupled-channel calculations based on a recently published (H_2)_2 potential energy surface were performed. The potential energy surface used here is presumed to be more reliable than surfaces used in previous work. Rotational transition cross sections with initial levels J <= 8 were computed for collision energies ranging between 0.0001 and 2.5 eV, and the corresponding rate coefficients were calculated for the temperature range 2 < T <10,000 K. In general, agreement with earlier calculations, which were limited to 100-6000 K, is good though discrepancies are found at the lowest and highest temperatures. Low-density-limit cooling functions due to para- and ortho-H_2 collisions are obtained from the collisional rate coefficients. Implications of the new results for non-thermal H_2 rotational distributions in molecular regions are also investigated

Vibrational and rotational quenching of CO by collisions with H, He, and H2

Collisional quenching of molecular species is an important process in a variety of astrophysical environments including interstellar clouds, photodissociation regions, and cool stellar/planetary atmospheres. In this work, quantum mechanical scattering calculations are presented for the rotational and vibrational relaxation of rotationally-excited CO due to collisions with H, He and H2 for collision energies between 10(exp -6) and approx.15000/cm. The calculations were performed using the close-coupling approach and the l-labeled form of the coupled-states approximation. Cross sections and rate coefficients for the quenching of the v=0-2, j=0-6 levels of CO are presented and comparisons with previous calculations and measurements, where available, are provided

Quantum Calculation of Inelastic CO Collisions with H. II. Pure Rotational Quenching of High Rotational Levels

Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract astrophysical parameters. We report new quantum scattering calculations for rotational deexcitation transitions of CO induced by H using the three-dimensional potential energy surface~(PES) of Song et al. (2015). State-to-state cross sections for collision energies from 10$^{-5}$ to 15,000~cm$^{-1}$ and rate coefficients for temperatures ranging from 1 to 3000~K are obtained for CO($v=0$, $j$) deexcitation from $j=1-45$ to all lower $j'$ levels, where $j$ is the rotational quantum number. Close-coupling and coupled-states calculations were performed in full-dimension for $j$=1-5, 10, 15, 20, 25, 30, 35, 40, and 45 while scaling approaches were used to estimate rate coefficients for all other intermediate rotational states. The current rate coefficients are compared with previous scattering results using earlier PESs. Astrophysical applications of the current results are briefly discussed.Comment: 8 figures, 1 tabl

Rate coefficients for rovibrational transitions in H_2 due to collisions with He

We present quantum mechanical and quasiclassical trajectory calculations of cross sections for rovibrational transitions in ortho- and para-H_2 induced by collisions with He atoms. Cross sections were obtained for kinetic energies between 10^-4 and 3 eV, and the corresponding rate coefficients were calculated for the temperature range 100<T<4000 K. Comparisons are made with previous calculations.Comment: 21 pages, 2 figures, AAS, eps

Rotational Quenching Rate Coefficients for H\u3csub\u3e2\u3c/sub\u3e in Collisions with H\u3csub\u3e2\u3c/sub\u3e from 2 to 10,000 K

Rate coefficients for rotational transitions in H2 induced by H2 impact are presented. Extensive quantum mechanical coupled-channel calculations based on a recently published (H2)2 potential energy surface were performed. The potential energy surface used here has been demonstrated to be more reliable than surfaces used in previous work. Rotational transition cross sections with initial levels of J≤8 were computed for collision energies ranging between 10-4 and 2.5 eV, and the corresponding rate coefficients were calculated for the temperature range 2≤T≤10,000 K. In general, agreement with earlier calculations, which were limited to 100-6000 K, is good, although discrepancies are found at the lowest and highest temperatures. Low-density-limit cooling functions due to para- and ortho-H2 collisions are obtained from the collisional rate coefficients. Implications of the new results for nonthermal H2 rotational distributions in molecular regions are also investigated