Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F → HF + C 2H 4 product energy partitioning

Eunjung Dong, Donald W. Setser, William L. Hase, Kihyung Song

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Direct dynamics simulations at the MP2/6-311++G** level of theory were performed to study C 2H 5F → HF + C 2H 4 product energy partitioning. The simulation results are compared with experiment and a previous MP2/6-31G* simulation. The current simulation with the larger basis set releases more energy to HF vibration and less to HF + C 2H 4 relative translation as compared to the previous simulation with the 6-3IG* basis set. The HF rotation and vibration energy distributions determined from the current simulation are in overall very good agreement with previous experimental studies of C 2H 5F dissociation by chemical activation and IRMPA. A comparison of the simulations with experiments suggests there may be important mass effects for energy partitioning in HX elimination from haloalkanes. The transition state (TS) structures and energies calculated with MP2 and the 6-3IG* and 6-311++G** basis sets are compared with those calculated using CCD, CCSD, CCSD(T), and the 6-311++G** basis set.

Original languageEnglish
Pages (from-to)1484-1490
Number of pages7
JournalJournal of Physical Chemistry A
Volume110
Issue number4
DOIs
StatePublished - Feb 2 2006

Fingerprint Dive into the research topics of 'Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F → HF + C <sub>2</sub>H <sub>4</sub> product energy partitioning'. Together they form a unique fingerprint.

Cite this