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)