Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results
Abstract
Six-dimensional potential energy surfaces of both CF3 and CF3− were developed by fitting ∼3000 ab initio points using the permutation invariant polynomial-neural network (PIP-NN) approach.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c6cp05867a
Entities
People
- Albert A Viggiano
- Benjamin Alday
- Hua Guo
- Huixian Han
- Justin P. Wiens
- Jürgen Troe
- Nicholas S Shuman
Organizations
- Air Force Office of Scientific Research
- Air Force Research Laboratory
- Kirtland Air Force Base
- National Natural Science Foundation of China
- United States Army
- University of Göttingen
- University of New Mexico
- Yusuf Hamied Department of Chemistry