forked from lijiext/lammps
26 lines
1017 B
Plaintext
26 lines
1017 B
Plaintext
Disclaimer: Using these force fields for systems they
|
|
have not been explicitly trained against may produce
|
|
unrealistic results. Please see the README file in
|
|
each subdirectory for more detailed information.
|
|
|
|
Hydrocarbon oxidation C/H/O:
|
|
|
|
The follow information is reproduced from:
|
|
|
|
"Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A.
|
|
J. Phys. Chem. A 2008, 112, 1040-1053."
|
|
|
|
- To obtain the H/C/O compound data required to
|
|
extend the hydrocarbon-training set, DFT
|
|
calculations were performed on the following systems:
|
|
(a) dissociation energies for various bonds
|
|
containing carbon, oxygen, and hydrogen. The
|
|
ground state structure was obtained through
|
|
full geometry optimization. Dissociation curves
|
|
were calculated by constraining only the bond length of
|
|
interest and re-optimization of the remaining
|
|
internal coordinates. Optimization was also performed
|
|
for the various angles and torsions associated
|
|
with C/H/O interactions.
|
|
|