Oscilador armónico: Distribución de población y contribuciones a la función de partición

30T = 200 K

0 0.89770838655 1 0.89771 0.72344554631 0.805880347 1.62122 0.5830105481 0.649443134 2.20423 0.46983674297 0.523373458 2.67404 0.37863219759 0.421776384 3.05265 0.30513224689 0.339901299 3.35786 0.24590008109 0.273919777 3.60377 0.19816604274 0.220746565 3.80188 0.15969811935 0.177895319 3.96159 0.12869757588 0.143362341 4.090210 0.10371484714 0.115532893 4.193911 0.08358175703 0.093105688 4.277512 0.06735689539 0.075032044 4.344913 0.05428159824 0.06046685 4.399214 0.04374447324 0.048729046 4.442915 0.03525281129 0.03926978 4.478216 0.0284095478 0.031646744 4.506617 0.02289469625 0.025503489 4.529518 0.01845038577 0.020552761 4.547919 0.01486880329 0.016563066 4.562820 0.01198247636 0.013347849 4.574821 0.00965644221 0.01075677 4.584422 0.007781937 0.008668669 4.592223 0.00627131009 0.00698591 4.598524 0.00505392556 0.005629808 4.603525 0.00407285928 0.004536951 4.607626 0.00328223725 0.00365624 4.610927 0.0026450905 0.002946492 4.613528 0.00213162645 0.00237452 4.615729 0.00171783586 0.001913579 4.617430 0.00138437016 0.001542116 4.618831 0.00111563671 0.001242761 4.619932 0.0008990697 0.001001516 4.620833 0.0007245426 0.000807102 4.621534 0.00058389464 0.000650428 4.622135 0.00047054922 0.000524167 4.622636 0.00037920637 0.000422416 4.622937 0.00030559496 0.000340417 4.623238 0.00024627297 0.000274335 4.623539 0.00019846655 0.000221081 4.6237

ωe = cm-1

Nivel vibracional

Contribución a Z individual

Distribución de población

Contribución a Z acumulada

vj exp(-Ej/kT) Nv/N0 Σj exp(-Ej/kT)

0 10 20 30 40 50 60 70 80 90 1000

0.2

0.4

0.6

0.8

1Distribución de población

v

0 10 20 30 40 50 60 70 80 90 1000.00.51.01.52.02.53.03.54.04.55.0

Contribución a Z acumulada

nivel vibracional v

40 0.00015994029 0.000178165 4.623841 0.00012889274 0.00014358 4.624042 0.00010387212 0.000115708 4.624143 8.3708503E-05 9.32469E-05 4.624244 6.7459037E-05 7.51458E-05 4.624245 5.4363912E-05 6.05585E-05 4.624346 4.3810809E-05 4.88029E-05 4.624347 3.530627E-05 3.93293E-05 4.624448 2.8452629E-05 3.16947E-05 4.624449 2.2929414E-05 2.55422E-05 4.624450 1.8478364E-05 2.05839E-05 4.624451 1.4891351E-05 1.65882E-05 4.624452 1.2000647E-05 1.33681E-05 4.624553 9.6710855E-06 1.07731E-05 4.624554 7.7937377E-06 8.68181E-06 4.624555 6.2808201E-06 6.9965E-06 4.624556 5.0615895E-06 5.63834E-06 4.624557 4.0790355E-06 4.54383E-06 4.624558 3.2872145E-06 3.66178E-06 4.624559 2.6491016E-06 2.95096E-06 4.624560 2.1348589E-06 2.37812E-06 4.624561 1.7204408E-06 1.91648E-06 4.624562 1.3864695E-06 1.54445E-06 4.624563 1.1173285E-06 1.24465E-06 4.624564 9.0043307E-07 1.00304E-06 4.624565 7.2564132E-07 8.08326E-07 4.624566 5.8478008E-07 6.51414E-07 4.624567 4.7126277E-07 5.24962E-07 4.624568 3.797814E-07 4.23057E-07 4.624569 3.0605837E-07 3.40933E-07 4.624570 2.4664643E-07 2.74751E-07 4.624571 1.9876751E-07 2.21417E-07 4.624572 1.6018283E-07 1.78435E-07 4.624573 1.2908819E-07 1.43797E-07 4.624574 1.0402964E-07 1.15884E-07 4.624575 8.3835441E-08 9.33883E-08 4.624576 6.7561334E-08 7.52598E-08 4.624577 5.4446351E-08 6.06504E-08 4.624578 4.3877244E-08 4.88769E-08 4.624579 3.5359809E-08 3.9389E-08 4.624580 2.8495775E-08 3.17428E-08 4.624581 2.2964185E-08 2.55809E-08 4.624582 1.8506386E-08 2.06151E-08 4.624583 1.4913932E-08 1.66133E-08 4.624584 1.2018845E-08 1.33884E-08 4.624585 9.685751E-09 1.07894E-08 4.624586 7.8055564E-09 8.69498E-09 4.624587 6.2903445E-09 7.00711E-09 4.6245

88 5.069265E-09 5.6469E-09 4.624589 4.085221E-09 4.55072E-09 4.624590 3.2921994E-09 3.66734E-09 4.624591 2.6531188E-09 2.95543E-09 4.624592 2.1380963E-09 2.38173E-09 4.624593 1.7230498E-09 1.91939E-09 4.624594 1.3885719E-09 1.5468E-09 4.624595 1.1190228E-09 1.24653E-09 4.624596 9.0179851E-10 1.00456E-09 4.624597 7.267417E-10 8.09552E-10 4.624598 5.8566685E-10 6.52402E-10 4.624599 4.7197741E-10 5.25758E-10 4.6245100 3.8035732E-10 4.23698E-10 4.6245101 3.0652249E-10 3.4145E-10 4.6245102 2.4702045E-10 2.75168E-10 4.6245103 1.9906892E-10 2.21752E-10 4.6245

Oscilador armónico: Distribución de población y contribuciones a la función de partición

0 10 20 30 40 50 60 70 80 90 1000

0.2

0.4

0.6

0.8

1Distribución de población

v

0 10 20 30 40 50 60 70 80 90 1000.00.51.01.52.02.53.03.54.04.55.0

Contribución a Z acumulada

nivel vibracional v