| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6877737 | Journal of Molecular Graphics and Modelling | 2014 | 10 Pages |
Abstract
- The dual level direct dynamic study is carried out for the title reactions.
- The dynamic calculations are performed using VTST with ISPE method.
- PES are obtained at M06-2X/MG3S//M06-2X/6-31+G(d,p) level of theory.
- The temperature dependent rate coefficients for the test molecules over the temperature range of 200-3000Â K are computed.
- The atmospheric lifetimes and GWPs for the test molecules are reported.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Balaganesh M., Rajakumar B.,