17 lines
683 B
Plaintext
Executable File
17 lines
683 B
Plaintext
Executable File
# rx parameters for various molecules
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# alpha = unitless; epsilon = eV; rho = Angstroms;
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# format of a single entry (one or more lines):
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# species, exp6, alpha, epsilon, rm
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hcn exp6 13.57 0.030862657941745 5.3725
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no2 exp6 13.57 0.029126283357001 4.2744
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no exp6 13.10 0.013090454747817 3.7142
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h2o exp6 11.01 0.022473771300313 3.5348
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co exp6 13.24 0.0086353397713660428 4.1759
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co2 exp6 14.09 0.019672305322873507 4.1757
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h2 exp6 11.23 0.002618780329051 3.4925
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n2 exp6 12.97 0.008635339808299 4.1778
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