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KIMIA PENGKOMPUTAN

pengiraan; spektrum UV-Vis

Home | GluKosa | MoLekuL GlukOSa | PeNGiraaN GluKoSa | PenGaTurCaraaN | RuJUkaN

spektrum UV-Vis dan IR

 Excited state properties
 *******************
 
                    Energy                           State Dipole    Oscillator Strength length
 
 1         0.0                                                5.6144 
 2        65725.4 cm-1, (152.1 nm)                3.0243                         0.0240 
 3        67083.9 cm-1, (149.1 nm)                4.4736                         0.0117
 4        70282.3 cm-1, (142.3 nm)                4.2394                         0.0104
 5        71704.0 cm-1, (139.5 nm)                5.8484                         0.0215  
 6        72715.8 cm-1, (137.5 nm)                6.3456                         0.0124
 7        73964.2 cm-1, (135.2 nm)                6.3458                         0.0018 
 8        75418.5 cm-1, (132.6 nm)                3.7083                         0.0042 
 9        76942.0 cm-1, (130.0 nm)                4.2840  
                       0.0048 
 10      79064.8 cm-1, (126.5 nm)                5.2926                         0.0235
 11      79616.0 cm-1, (125.6 nm)                6.8918                         0.0077

 Configuration
*****************

E. state         Energy           Dipole         Oscillator Strength length
1                  0.0               5.6144                    
2                94727.1         2.7953                     0.0048
3                99180.6         3.2978                     0.0021
4               103100.1        3.9219                     0.0172
5               111031.9        8.3933                     0.0046   
6               112504.8        3.2852                     0.0047
7               115407.9        2.8537                     0.0078
8               127804.8        9.7728                     0.0069
9               129688.0        3.9671                     0.0424
10             134535.7        11.0285                   0.0100   
11             126671.9        11.1809                   0.0323
12             93428.8          2.8611                     0.0121
13             97622.2          4.4590                     0.0014
14            101531.4         3.1697                     0.0208
15            107999.8         4.8880                     0.0098
16            111465.1         5.8906                     0.0197
17            113824.0         2.5682                     0.0024
18            126608.4         6.1179                     0.0083
19            128825.5         5.0717                     0.0156
20            130091.9         7.2686                     0.0259
21            129076.9       13.8537                     0.0161
22            90749.7           8.5214                     0.0076
23            95834.4           9.7647                     0.0093
24            98654.8           8.1449                     0.0075
25           102925.4          4.9242                     0.0167                  
26           110463.0        11.4121                     0.0121
27           111426.2          8.2832                     0.0209
28           119471.2          4.9371                     0.0028
29           126948.8        10.1985                     0.0382
30           124656.8         4.7618                      0.0422
31           130592.1        18.5202                     0.0222
32            89169.1           2.5357                     0.0125
33            93076.3           3.9897                     0.0090
34            97453.2           3.1774                     0.0192
35           104134.6          6.1447                     0.0034
36           107055.4          5.0782                     0.0024
37           109508.6          2.2304                     0.0094
38           122403.4          7.2116                     0.0092
39           124314.1          4.4218                     0.0095
40           127150.7          8.7048                     0.0150                  
41           123891.3        13.2545                     0.0207
42           82570.5            7.0620                     0.0019
43           88800.0            9.4230                     0.0065
44           91899.0            8.2186                     0.0089               
45           97408.7            8.0585                     0.0117
46          103231.7         10.7555                     0.0048
47          103020.7           6.5910                     0.0087
48          110851.9           1.9149                     0.0020
49          116476.6           6.7662                     0.0085
50          119554.4           9.2618                     0.0118
51          123941.2         18.7684                     0.0011
52           80005.3            3.6918                     0.0043
53           83741.7            3.3277                     0.0235
54           87474.2            3.8656                     0.0029
55           95819.3            8.2055                     0.0066
56           96632.0            3.1820                     0.0044
57          100496.4           3.7627                     0.0021
58          114402.7         10.3813                     0.0061
59          115159.1           5.2853                     0.0025
60          119638.0          10.9484                    0.0010
61          109683.0          10.9965                    0.0275
62           76293.4             8.2997                    0.0088
63          82647.9            10.8285                    0.0027
64          86326.7            10.6283                    0.0020
65          93955.0            13.1582                    0.0020
66          96533.8            11.2861                    0.0057                  
67          96290.9             7.8630                     0.0025
68         109222.2            7.9754                     0.0033
69         107387.3            5.1312                     0.0267
70         116799.7          15.0756                     0.0074
71         118470.7          18.7937                     0.0148
72          78799.3           14.3802                     0.0024
73          83548.5           15.2841                     0.0054
74          85895.9           13.6987                     0.0376
75          86554.4             9.3748                     0.0075
76          98849.5           16.9565                     0.0218
77          98876.9            14.2207                    0.0173   
78          107068.8            9.8840                    0.0005
79          114812.3          16.1582                    0.0304
80          103776.3            7.2008                    0.0187
81          120493.6          23.0071                    0.0005
82           71327.8             5.9587                    0.0320
83           77057.7             8.1064                    0.0211
84           81240.0             7.9742                    0.0089
85           88771.7            10.9966                   0.0135 
86           90253.8              8.4709                   0.0061
87           90691.4              5.5410                   0.0008
88           102047.0            7.9756                   0.0006
89           104546.3            3.5683                   0.0073
90           112105.1          13.2776                   0.0086
91           109689.2          16.2070                   0.0009
92            68343.4             3.4845                   0.0262
93            71662.0             2.3805                   0.0055
94            75507.5             2.1651                   0.0071
95            83549.1             6.1279                   0.0051
96            84507.1             3.1174                   0.0016 
97            88601.5             3.6264                   0.0071
98           103601.3            9.8098                   0.0056
99           104170.4            6.2926                   0.0231
100        107531.2             8.9007                   0.0006
101          98721.2           10.9410                   0.0269