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