1/4
� 2A’ ZnOH,
Full list of the force constants fjkl (Eq. (4)) for 𝑋
obtained from the ab initio MR-SDCI+Q_DK3 potential energy surface
Force constants fjkl (j = Δr12, k = Δr32, l = (θ -θe))
j
k
l
0
1
0
0
2
1
0
1
0
0
3
2
1
0
2
1
0
1
0
0
4
3
2
1
0
3
2
1
0
2
1
0
1
0
0
5
4
3
0
0
1
0
0
1
2
0
1
0
0
1
2
3
0
1
2
0
1
0
0
1
2
3
4
0
1
2
3
0
1
2
0
1
0
0
1
2
0
0
0
1
0
0
0
1
1
2
0
0
0
0
1
1
1
2
2
3
0
0
0
0
0
1
1
1
1
2
2
2
3
3
4
0
0
0
fjkl ( aJ Å̶−(j + k))
-2.62922525
-0.00000049
0.00000008
-0.00000004
3.19639027
-0.04308109
8.30318452
0.21439716
0.15947702
0.24902996
-17.14144477
-0.79944887
-0.01390555
-58.65072866
-0.42147548
-0.18571878
0.05418547
-0.07387827
-0.14006091
-0.44642870
82.74400980
-0.09465167
14.68028410
0.16157901
380.93756102
0.77226797
0.13718546
-0.04358311
-0.84704441
0.01015530
0.41385293
-0.26503484
0.24616213
0.20518075
0.02433888
-396.31838888
699.38891933
-16.46169853
2/4
2
1
0
4
3
2
1
0
3
2
1
0
2
1
0
1
0
0
5
4
3
2
1
5
4
3
2
1
0
4
3
2
1
0
3
2
1
0
2
1
0
1
0
0
5
4
3
4
5
0
1
2
3
4
0
1
2
3
0
1
2
0
1
0
1
2
3
4
5
0
1
2
3
4
5
0
1
2
3
4
0
1
2
3
0
1
2
0
1
0
2
3
0
0
0
1
1
1
1
1
2
2
2
2
3
3
3
4
4
5
0
0
0
0
0
1
1
1
1
1
1
2
2
2
2
2
3
3
3
3
4
4
4
5
5
6
0
0
865.18451210
8.52191109
-2028.61243683
-1.05385126
-0.10620041
-0.63414236
1.07980091
0.44136084
0.73535108
-1.02874327
0.20161512
1.36680951
0.61859212
-0.43668134
1.38563334
-1.70513266
-0.27237808
-1.48318484
2582.26283965
-10598.40083725
1672.12366215
-28828.69603698
-687.75955339
5.04977017
3.37236343
-3.04618910
-2.97586323
-4.12320359
3.45615434
-2.51537119
3.08250726
3.62015434
-2.76489344
3.65847669
1.70191599
3.58245516
-2.61425915
-0.71302406
7.17844407
-0.43646182
-4.76650575
6.21894314
-4.43633420
10.18896194
-3391.05210609
-4871.17774617
3/4
3
2
5
4
3
2
1
5
4
3
2
1
0
4
3
2
1
0
3
2
1
0
2
1
0
1
0
0
5
4
3
5
4
3
2
5
4
3
2
1
5
4
3
2
1
0
4
5
1
2
3
4
5
0
1
2
3
4
5
0
1
2
3
4
0
1
2
3
0
1
2
0
1
0
3
4
5
2
3
4
5
1
2
3
4
5
0
1
2
3
4
5
0
0
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
4
4
4
4
5
5
5
6
6
7
0
0
0
1
1
1
1
2
2
2
2
2
3
3
3
3
3
3
-182.23936255
-69377.93699655
771.48347199
-1767.02121325
456.26638501
101.90297565
66.96960483
7.15462905
104.10522360
12.73674760
296.97265529
-19.72180281
-31.77649796
-11.88603954
-26.78922352
24.13568772
5.47412475
-29.52091182
-31.80129678
-2.91591394
23.55281301
-9.09273024
-45.62793180
11.25924939
18.28824670
-44.21890068
27.03471972
-31.61996276
1300.40357368
-3913.62779920
764.88772567
-853.91946970
-1302.72552822
-10.42786396
-4158.50943243
2465.85893181
-10178.25900850
1824.41268361
-11133.86281595
-303.74716506
-27.58291807
82.56795951
-56.13849654
-73.19938958
57.48938855
47.12917099
4/4
4
3
2
1
0
3
2
1
0
2
1
0
1
0
0
0
1
2
3
4
0
1
2
3
0
1
2
0
1
0
4
4
4
4
4
5
5
5
5
6
6
6
7
7
8
58.37219663
57.91008675
-58.65625171
-3.73146529
71.23441529
77.55418242
-12.41761976
-65.11149595
30.85703770
90.77130874
-45.45111860
-50.64397882
132.39326726
-63.01471404
74.73142196