%0 Journal Article %1 publ8730236 %A Wu, Tao %A Werner, Hans Joachim %A Manthe, Uwe %D 2004 %J Science (80-. ). %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 5705 %P 2227–2229 %R 10.1126/science.1104085 %T First-principles theory for the H + CH₄ → H₂ + CH₃ reaction %U http://dx.doi.org/10.1126/science.1104085 %V 306 %X A full-dimensional quantum dynamics simulation of a hydrogen atomwith methane on an accurate ab initio potential energy surfacereported. Based on first-principles theory, thermal rate constantspredicted with an accuracy comparable to (or even exceeding)precision. The theoretical prediction is within theof the significantly varied experimental rate constants reporteddifferent groups. This level of accuracy has previously been achievedfor smaller, three-or four-atom reactive systems. Comparisonclassical transition state theory confirms the importance ofmechanical tunneling for the rate constant below 400 kelvin. %@ 10.1126/science.1104085

@article{publ8730236, abstract = {A full-dimensional quantum dynamics simulation of a hydrogen atom\nreacting with methane on an accurate ab initio potential energy surface\nis reported. Based on first-principles theory, thermal rate constants\nare predicted with an accuracy comparable to (or even exceeding)\nexperimental precision. The theoretical prediction is within the\nrange of the significantly varied experimental rate constants reported\nby different groups. This level of accuracy has previously been achieved\nonly for smaller, three-or four-atom reactive systems. Comparison\nwith classical transition state theory confirms the importance of\nquantum mechanical tunneling for the rate constant below 400 kelvin.}, added-at = {2019-03-01T15:49:43.000+0100}, author = {Wu, Tao and Werner, Hans Joachim and Manthe, Uwe}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/22fe826067a80f64d60fc58d13237dc6f/theochem}, doi = {10.1126/science.1104085}, interhash = {9173911efe3fe48254c7e8692b308c6e}, intrahash = {2fe826067a80f64d60fc58d13237dc6f}, isbn = {10.1126/science.1104085}, issn = {00368075}, journal = {Science (80-. ).}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 5705, pages = {2227–2229}, pmid = {15618512}, timestamp = {2019-03-01T14:49:43.000+0100}, title = {{First-principles theory for the H + CH₄ → H₂ + CH₃ reaction}}, url = {http://dx.doi.org/10.1126/science.1104085}, volume = 306, year = 2004 }