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huangyc

木虫 (正式写手)

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专业: 理论和计算化学

[交流] [求助]频率分析得到的OUTCAR中是否包含Raman光谱信息？

大家好，请问，频率分析得到的OUTCAR中是否包含Raman光谱的信息呢，谢谢
OUTCAR: 1 f  =  109.505993 THz 688.046443 2PiTHz 3652.726621 cm-1 452.880545 meV
OUTCAR: 2 f  = 18.905716 THz 118.788117 2PiTHz  630.626784 cm-1 78.187784 meV
OUTCAR: 3 f  = 13.732614 THz 86.284559 2PiTHz  458.070683 cm-1 56.793547 meV
OUTCAR: 4 f  = 11.007449 THz 69.161841 2PiTHz  367.168959 cm-1 45.523165 meV
OUTCAR: 5 f  = 7.584491 THz 47.654765 2PiTHz  252.991394 cm-1 31.366946 meV
OUTCAR: 6 f  = 6.488530 THz 40.768635 2PiTHz  216.434049 cm-1 26.834412 meV
OUTCAR: 7 f  = 6.466637 THz 40.631079 2PiTHz  215.703787 cm-1 26.743871 meV
OUTCAR: 8 f  = 6.095788 THz 38.300968 2PiTHz  203.333606 cm-1 25.210163 meV
OUTCAR: 9 f  = 5.968254 THz 37.499646 2PiTHz  199.079520 cm-1 24.682724 meV
OUTCAR:  10 f  = 5.724121 THz 35.965714 2PiTHz  190.936121 cm-1 23.673070 meV
OUTCAR:  11 f  = 5.628136 THz 35.362623 2PiTHz  187.734414 cm-1 23.276109 meV
OUTCAR:  12 f  = 5.277139 THz 33.157241 2PiTHz  176.026397 cm-1 21.824500 meV
OUTCAR:  13 f  = 4.960811 THz 31.169696 2PiTHz  165.474843 cm-1 20.516273 meV
OUTCAR:  14 f  = 4.727335 THz 29.702720 2PiTHz  157.686908 cm-1 19.550692 meV
OUTCAR:  15 f  = 4.584038 THz 28.802360 2PiTHz  152.907041 cm-1 18.958064 meV
OUTCAR:  16 f  = 3.972961 THz 24.962852 2PiTHz  132.523719 cm-1 16.430853 meV
OUTCAR:  17 f  = 3.853915 THz 24.214865 2PiTHz  128.552776 cm-1 15.938519 meV
OUTCAR:  18 f  = 3.717354 THz 23.356821 2PiTHz  123.997564 cm-1 15.373744 meV
OUTCAR:  19 f  = 3.541004 THz 22.248783 2PiTHz  118.115171 cm-1 14.644420 meV
OUTCAR:  20 f  = 3.399157 THz 21.357536 2PiTHz  113.383684 cm-1 14.057790 meV
OUTCAR:  21 f  = 3.008228 THz 18.901257 2PiTHz  100.343698 cm-1 12.441037 meV
OUTCAR:  22 f  = 2.852374 THz 17.921992 2PiTHz 95.144942 cm-1 11.796474 meV
OUTCAR:  23 f  = 2.716635 THz 17.069122 2PiTHz 90.617192 cm-1 11.235104 meV
OUTCAR:  24 f  = 2.537242 THz 15.941963 2PiTHz 84.633289 cm-1 10.493194 meV
OUTCAR:  25 f  = 2.440008 THz 15.331025 2PiTHz 81.389917 cm-1 10.091067 meV
OUTCAR:  26 f  = 2.342077 THz 14.715707 2PiTHz 78.123292 cm-1    9.686057 meV
OUTCAR:  27 f  = 2.124943 THz 13.351410 2PiTHz 70.880465 cm-1    8.788061 meV
OUTCAR:  28 f  = 1.372745 THz    8.625212 2PiTHz 45.789848 cm-1    5.677220 meV
OUTCAR:  29 f  = 1.053225 THz    6.617608 2PiTHz 35.131805 cm-1    4.355790 meV
OUTCAR:  30 f  = 0.353246 THz    2.219508 2PiTHz 11.783009 cm-1    1.460907 meV

共30种振动模式，f表示振子强度，后面带Pi代表什么，再后面的表示吸收的频率，最后的又代表什么呢？

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