Loading...
Please wait, while we are loading the content...
Similar Documents
Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ghosh, Sandip Sharma, Rahul Adhikari, Satrajit Varandas, António J. C. |
| Copyright Year | 2019 |
| Abstract | Quantum dynamics of the H + O2→ O + OH reaction has been extensively studied on the adiabatic ground state of CHIPR [A. J. C. Varandas, J. Chem. Phys., 2013, 138, 134117] potential energy surfaces by employing a coupled 3D time-dependent wavepacket approach in hyperspherical coordinates. Calculations have been performed for all non-zero J values for various initial rotational states of the diatom [O2(v = 0, j = 1-5)]. State-to-state and total integral cross sections are calculated using fully converged reaction probabilities, where initial state selected and Boltzmann averaged thermal rate constants are also subsequently calculated. Moreover, a comparison of various reaction attributes obtained by using the fully close coupled approach with the ones obtained from the J-shifting approximation and extrapolation scheme is presented along with other theoretical results and experimental observations. |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/c9cp03171e |
| PubMed reference number | 31483425 |
| Journal | Medline |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/c9/cp/c9cp03171e/c9cp03171e1.pdf |
| Alternate Webpage(s) | https://doi.org/10.1039/c9cp03171e |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |