TY - JOUR
T1 - RRKM studies of product branching in the NH+NO reaction
AU - Simonson, Margaret
AU - Bradley, Kimberly S.
AU - Schatz, George C.
N1 - Funding Information:
KSB and GCS acknowledge the support of NASA Grant No. NCC2-774, and NSF Grant CHE90-16490. We thank S.P. Walch, W.L. Hase and S. Nordholm for helpful comments.
PY - 1995/9/29
Y1 - 1995/9/29
N2 - We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.
AB - We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.
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U2 - 10.1016/0009-2614(95)00881-4
DO - 10.1016/0009-2614(95)00881-4
M3 - Article
AN - SCOPUS:0002847767
SN - 0009-2614
VL - 244
SP - 19
EP - 26
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -