分子のおもちゃ箱 memo

分子動力学法 MD(molecular dynamics)

Lennerd-Jones Potential

φ(r) = 4 ε[ (σ/r)^12 - (σ/r)^6 ]

molecule M(A.U.) ε/k(J) σ(nm)
He 4.0026 10.22 0.2576
Ne 20.183 36.2 0.274
Ar 39.948 124.0 0.3418
Kr 83.80 190.0 0.3610
Xe 131.30 229.0 0.4055
Hg 200.59 851.0 0.2898
H2 2.0158 33.3 0.2968
N2 28.0134 91.5 0.3681
O2 31.9988 113.0 0.3433



Morse Potential

φ(r) = D exp( -2A(r-r0) ) - 2 D exp( -A(r-r0) )

molecule M(A.U.) D(eV) r0(A) A(A^-1)
W 183.85 0.9906 3.032 1.4116
Mo 95.94 0.8032 2.976 1.5079
Cr 51.996 0.4414 2.754 1.5721
Fe 55.847 0.4174 2.845 1.3885
Ni 58.71 0.4205 2.780 1.4199
Al 26.98 0.2703 3.253 1.1646
Pb 207.19 0.2348 3.733 1.1836
Cu 63.54 0.3429 2.866 1.3588
Ag 107.87 0.3323 3.115 1.3690
Ca 40.08 0.1623 4.569 0.8054
Sr 87.62 0.1513 4.988 0.7878
Ba 137.34 0.1416 5.373 0.6570
Na 22.99 0.0633 5.336 0.5900
K 39.102 0.0542 6.369 0.4977
Rb 85.47 0.0464 7.207 0.4298
Cs 132.905 0.0449 7.557 0.4157
Ne 20.183 0.0031 3.076 1.6500
Ar 39.948 0.0104 3.816 1.3400
Kr 83.80 0.0141 4.097 1.2500
Xe 131.30 0.0200 4.467 1.2400


(created 2002.07.24, last updated 2008.02.08)
inserted by FC2 system