Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction

Details Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confera05h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Astronomy and Astrophysics

Astrophysics

Dynamics

Scientific paper

Protonated methane is of interest to astrochemists due to its presumed importance as a reaction intermediate in the reaction involving CH3+ + HD within the interstellar medium. However, within the interstellar medium there is a nonstatistical H/D isotopic abundance observed for the isotopologues of CH3+. Kinetic studies performed by Gerlich and co-workers determined that the reactions CH3-nDn+ + HD → CH4-nDn+1+ → CH2-nDn+1+ + H_2 have identical net rate constants regardless of the value of n.
We have calculated zero-point corrected energies and wave functions of the CH3+ + H2 system and its deuterated analogs as functions of the center of mass separation between CH3+ and H2, R. We can divide these simulations into distinct ranges of R; long-range interactions, complexation, and intermediate distances. Analysis of the wave functions associated with these three ranges of R allows us to study how zero-point energy influences the approach geometries that are sampled during low-energy collisions.
O. Asvany, S. Schlemmer, D. Gerlich, Astrophys. J. 617, 685 (2004).
C. E. Hinkle, A. B. McCoy, J. Phys. Chem. Lett. 1, 562 (2010).

Affiliated with

Also associated with

No associations

Rating

Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Diffusion Monte Carlo Calculations of Minimum Energy Paths for the Isotopic Variants of the CH3+ + H2 ← CH5+ ←→ CH3+ + H2 Reaction will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1591486