Supplementary Material
Rate constant:
Calculations of the microcanonical rate coefficients for the low-lying reaction channels of
insertion and ring formation of CH2OO and CH3CHOO were performed with the Chemrate
program based on the RRKM theory with Eckart tunneling corrections.[S1] Chemical activation,
isomerization, and decomposition were accounted for with the program through the solution of
the time-dependent one-dimensional master equation. In the calculation of the specific rate
constant,
the number of available states in the transition state is obtained at the energy E and
with the total angular momentum J resolved based on the rigid-rotor harmonic oscillator (RRHO)
assumption for the energy levels. Our predicted rate constants were calculated from conventional
(fixed geometry) canonical transition-state theory. In our calculations we did not treat the
external rotations of the CH3 group in CH3CHOO because of the lowest vibrational modes are
more than 100 cm-1. The Lennard-Jones parameters for the CH2OO and bath gas Ar were  =
3.33 Å and ε/κ = 739 cm-1[5b] and the bath gas Ar are  = 3.47 Å and ε/κ = 79.3 cm-1.[S2] Because
no collision parameters for CH3CHOO are available in the literature, the values  = 3.97 Å and
/kB = 303 cm-1 were used on the basis of those of CH3CHO.[S2]
Figure S1. Full Potential Energy diagram for the CH2OO decomposition. All values (in kcal/mol
at 0 K) were computed at the CCSD(T)//B3LYP/Aug-cc-pVTZ level. The values in parentheses
are calculated by using the CBS//CCSD/Aug-cc-pVTZ level. Data in the square bracket are
predicted at CCSD(T)/ Aug-cc-pVTZ //CAS(8,8)/ cc-pVTZ level.
2
Figure S2. Full Potential Energy diagram for the anti/syn-CH3CHOO decomposition. All values
(in kcal/mol at 0 K) were computed at the CCSD(T)//B3LYP/Aug-cc-pVTZ level.
3
4
Figure S3. Geometries of representative reactants, intermediates and transition states of the
CH2OO decomposition reaction optimized with the B3LYP/Aug-cc-pVTZ method. Bond length
in Å and bond angle in degree. The values in the parenthesis are taken from the experimental and
theoretical data (References (a=Ref [7], b= Ref [S3] and c= Ref [S4]).
5
Fig. S4. Insertion transition state (TS1) and TS2 of the CH2OO decomposition reaction
optimized with the various level of theory. Bond length in Å and bond angle in degree.
6
Figure S5. Geometries of representative intermediates and transition states of the cyc-CH2OO
decomposition reaction optimized with the CAS(8,8)/cc-pVTZ method. Bond length in Å and
bond angle in degree.
-189.18
3
Energy (Hartree)
3
CH2O + O( P)
-189.20
1
1
CH2O + O( D)
-189.22
-189.24
1
1
1
CH2OO --> CH2O + O( D)
-189.26
1
-189.28
3
1
1
cyc-CH2OO--> CH2O + O( D)
3
1
1
CH2O + O( P) --> CH2O + O( D)
1
-189.30
3
3
CH2OO --> CH2O + O( P)
-189.32
-189.34
1.0
1.5
2.0
2.5
3.0
3.5
4.0
4.5
5.0
Bond Length (angstrom)
Figure S6. Minimum energy paths (MEPs) for decomposition of CH2OO/cyc-CH2OO  1CH2O
+ O(1D) along with 3CH2O + O(3P) products MEP’s calculated at the CASPT2/aug-ccpVTZ//CAS(8,8) aug-cc-pVTZ level.
7
8
9
10
Figure S7. Geometries of representative reactants, intermediates and transition states of the
anti/syn-CH3CHOO decomposition reaction optimized with the B3LYP/ Aug-cc-pVTZ method.
Bond length in Å and bond angle in degree. The values in the parenthesis are taken from the
experimental and theoretical data (References (d=Ref [S5]).
11
Figure S8. The IRC profile for the loose TS7, computed at the UB3LYP/ Aug-cc-pVTZ level.
Table S1. Comparison of geometries of CH2OO optimized at different levels with experiment.
r(C-H)
[Å]
r(C-O)
r(O-O)
(H-C-H)
(H-C-O)
[Å]
[Å]
[0]
[0]
B3LYP
/Aug-cc-PVTZ
1.081,
1.083
1.254
1.351
125.3
119.4, 115.4
(C-O-O)
(H-C-H-O)
(H-C-O-O)
[0]
[0]
[0]
119.2
180.0
0.0, 180
MP2
/Aug-cc-PVTZ
1.076,
1.081
1.284
1.293
128.0
118.2, 113.9
Refa
Refb
Refc
Expd
1.080,
1.082
1.270
1.343
126.5
118.7, 114.9
1.085,
1.088
1.280
1.322
126.0
119.1
1.088 (trans);
1.094 (cis)
1.272
1.345
--117.8; 114.9
120.1
180.0
0.0, 180.0
117.9
180.0
0.0, 180.0
119.0
-----
118.0
-----
Optimized at CCSD(T)/A’VQZ from Ref.[S6].
Optimized at CAS-(8,6)+1+2/cc-pvdz from Ref.[S4].
c
from Ref. [5].
d
From Ref.[7].
a
b
12
Table S2: Calculated vibrational frequencies of all the species involved in the CH2OO
decomposition reaction computed at B3LYP/aug-cc-pVTZ level.
CH2OO
c-HC(O)OH (IS1)
cyc-CH2OO (IS3)
t-HC(O)OH (IS2)
HCO-OH (IS8)
HCO(H)O (IS9)
TS1
TS2
TS3
TS4
TS5
TS6
TS6aa
TS6ba
527.7539
951.1004
1543.5028
532.9304
1103.8434
1855.7984
818.9754
1177.4670
1545.1794
628.6244
1121.3971
1811.4189
299.3624
835.0690
1494.9122
442.0322
980.1515
1421.4774
237.6620i
1179.9841
1808.1793
700.2588i
1044.1142
1560.5284
628.5671i
1070.1066
1829.2548
1594.7844i
570.1671
1961.4633
2206.2998i
876.3416
1734.0670
563.1943i
1072.2396
1349.8416
-1387.205i
1115.5223
1524.0592
-1064.288i
1095.3146
1463.3551
673.8573
1242.0509
3118.0945
659.6723
1268.3113
2962.8436
892.4720
1263.8550
3058.8766
676.9814
1298.1481
3048.9104
349.3882
1182.6255
2930.2528
517.9025
1185.7467
2994.2849
149.3850
1202.9054
2758.1544
756.5969
1208.7773
3050.9537
674.3277
1188.8646
2996.3756
309.9284
739.0307
2622.3894
616.8099
1039.6845
2042.5470
848.5014
1143.0895
2853.8434
938.7769
1188.8642
2820.2064
670.4112
1252.7522
2538.4636
913.0029
1401.9893
3267.8201
1032.2532
1413.6639
3781.6492
1030.8543
1307.8105
3151.8623
1051.7129
1401.8108
3717.5079
564.3407
1311.8323
3637.4323
720.3506
1220.2013
3654.0442
169.0346
1480.7097
2931.2788
779.0909
1408.9556
3202.3788
903.8683
1388.5769
3803.6118
361.4684
1034.4198
3765.8437
726.5856
1336.5061
2095.2869
992.2675
1204.0623
2875.3387
998.2709
1379.1070
2864.0267
802.8064
1333.5884
3227.2128
13
TS16
TS17
TS18
TS19
1788.3121i
893.4026
1527.8098
748.6033i
589.2294
1321.3845
1736.7225i
787.7149
1313.6552
1596.9202i
817.1439
1313.2731
694.2104
1168.5533
2090.9734
490.6176
988.2967
1807.5924
393.2161
853.5754
2319.8704
665.5541
838.0535
1612.2365
737.9133
1268.7989
3027.1781
565.9695
1204.8947
2495.4515
551.7243
1257.8944
2977.8264
679.8478
1090.5986
2829.4917
1369.1153
H2
4417.6448
CO2
673.8174
2400.2940
673.8174
H2O
1627.0762
3795.0094
3897.8075
CO
2207.1918
605.7311
1144.0514
1426.0285
693.5179
1181.4902
2897.9895
980.5129
1399.7388
3201.7111
HCO
1102.1245
1929.8710
2655.3283
OH
3694.9235
CH2O
1198.1832
1813.2605
1262.9618
2885.3733
1530.2258
2940.0732
cyc-COO
616.5279
859.4321
1476.1750
COO
318.3604
689.9632
1957.9573
858.4510
1406.1421
1063.2700
3025.8942
open-H2C(O)Oa
788.2718
1088.0923
a CAS(8,8)/ CC-pVTZ method.
cyc-HCOO
14
Table S3. Calculated Relative Energies (kcal/mol, ZPE corrections are included) for the
decomposition reaction of CH2OO at various levels of theory.
CCSD(T)//MP2/ CCSD(T)//B3LYP/ Ref e
Aug-cc-PVTZ
Aug-cc-PVTZ
0.0
0.0
0.0
CH2OO (RA)
-112.2
-111.3
----c-HC(O)OH (IS1)
-26.5
-25.7
-25.1
cyc-CH2OO (IS3)
-116.2
-115.3
-116.9
t-HC(O)OH (IS2)
----16.1
----TS1
18.7
18.7
----TS2
-107.6
-104.0
----TS3
-49.9
-48.8
----TS4
-46.3
-45.6
----TS5
-120.6
-119.6
-120.5
P1 (H2 + CO2)
-112.5
-111.3
-110.6
P2 (H2O + CO)
-10.6
-9.9
-8.6
P3 (HCO + OH)
----54.2
----P4 (CH2O + O(1D))
e
[25,S6] f
[S7]
From Ref
; From Ref .
Species
Ref f
0.0
-114.6
-24.4
-119.9
----19.6
-114.6
-52.0
-48.7
-139.4
-126.9
---------
Table S4: Calculated barrier energy for TS1 (ZPE corrections are included) in the
decomposition reaction of CH2OO at various levels of theory.
Method
UB3LYP/aug-cc-pVTZ
UCCSD(T)/aug-cc-pVTZ//UB3LYP/aug-cc-pVTZ
UB1B95/aug-cc-pVTZ
UCCSD(T)/aug-cc-pVTZ//UB1B95/aug-cc-pVTZ
UBLYP/aug-cc-pVTZ
UCCSD(T)/aug-cc-pVTZ//UBLYP/aug-cc-pVTZ
CAS(14,12)/aug-cc-pVTZ
UCCSD(T)/CBS//UCCSD/aug-cc-pVTZ
Barrier Energy (kcal/mol)
22.0
16.1
25.8
16.0
28.0
17.7
27.9
17.2
For the open shell singlets, the broken symmetry approach (Guess=Mix keyword) was considered.
15
Table S5: Calculated vibrational frequencies for TS1 involved in the CH2OO decomposition
reaction computed at various levels of theory.
UB3LYP/aug-cc-pVTZ
UB1B95/aug-cc-pVTZ
UBLYP/aug-cc-pVTZ
UCCSD/aug-cc-pVTZ
CAS(14,12)/aug-cc-pVTZ
237.6620i
1179.9841
1808.1793
82.7499i
1182.5984
1851.9853
313.6797i
1126.8749
1702.3573
60.3839i
1216.9273
1820.4589
33.2798i
1240.8314
1794.6922
149.3850
1202.9054
2758.1544
153.1229
1220.7257
2812.8289
202.0334
1129.3191
2672.5635
23.0517
1291.4141
2962.5907
60.6724
1305.5120
2864.4831
169.0346
1480.7097
2931.2788
160.9731
1495.4855
2958.6092
221.2693
1389.9192
2858.2147
78.2510
1559.6618
3034.0013
452.4067
1579.5627
3121.8938
16
Table S6: Calculated vibrational frequencies of all the species involved in the a/s-CH3CHOO
decomposition reaction computed at B3LYP/aug-cc-pVTZ level.
161.0362
553.6261
968.4525
a-CH3C(H)OO
1344.1830
1462.9127
3061.1894
186.5284
674.9694
982.8428
s-CH3C(H)OO
1349.3641
1460.6878
3050.5502
56.5153
584.1033
998.6663
s-CH3C(O)OH (IS4)
1334.5500
1477.7017
3108.8020
97.0600
597.3922
987.8894
a-CH3C(O)OH (IS5)
1289.8234
1488.1381
3091.7424
204.3565
780.9796
cyc-CH3C(H)OO
1031.6615
(IS6)
1301.0413
1478.6479
3079.8326
157.8587
621.3418
CH2C(H)O-OH
892.0676
(IS7)
1150.9483
1430.6458
3186.6911
129.0636
344.8356
953.6861
CH3CO-OH (IS10)
1329.3303
1457.8950
3092.8965
CH2CH2OO (IS11)
208.7071
257.7804
868.1563
1067.4000
1414.8083
1577.1508
3132.0163
296.2187
757.5949
1047.1600
1399.8186
1559.5322
3140.6185
424.2196
662.6714
1070.2506
1408.5709
1812.1165
3159.8896
431.3577
599.4973
1065.1113
1398.6384
1846.4247
3153.3440
385.0632
839.1231
1133.4651
1402.3023
1491.9822
3096.0492
242.3520
710.3060
968.7588
1324.1354
1696.5667
3271.3581
262.0278
387.3184
969.3839
1361.9171
1478.0766
3099.5884
358.8306
323.9858
892.9820
1157.2806
1458.7545
3019.9414
3145.7196
461.4009
900.9912
1110.6991
1437.9065
3016.1981
3178.4069
545.6066
857.5525
1200.5885
1471.8024
3052.6181
3738.1031
471.8968
854.2080
1198.3270
1472.5281
3036.7854
3794.1273
455.9851
938.7126
1208.6420
1445.4865
3037.2078
3133.6495
321.4184
865.9337
970.9011
1380.0249
3172.3506
3752.0217
276.8649
723.7454
1104.0781
1415.2074
3016.6635
3613.4174
399.5097
17
HCO-OCH3 (IS12)
CH2C(H)O(H)O
(IS13)
cyc-CH2CH2OO
(IS14)
c-CH3CO(H)O
(IS15)
t-CH3CO(H)O
(IS16)
HOCH2C(H)O
(IS17)
TS7
607.7644
878.5248
1091.6603
1317.8762
2965.8553
61.9766
251.1723
904.8966
1167.3415
1501.7443
2953.7178
102.8530
677.2634
901.4290
1113.2007
1414.8640
3227.7080
356.8698
709.7777
1020.7780
1168.9270
1465.0325
3144.8957
115.8140
571.9177
878.0543
1194.1845
1441.6901
3030.5844
153.8800
487.4937
942.6683
1178.2317
1426.5080
3060.2261
80.0486
543.5854
1077.0226
1246.6080
1479.9358
2992.9706
126.2652i
155.5990
883.5295
1345.1371
1465.4539
607.8742
965.5492
1195.9354
1434.9344
3175.1999
86.2365
484.2796
1032.2203
1404.0586
1844.5739
2959.5925
303.4455
717.3656
950.3264
1208.5236
1709.2182
3259.3056
371.1428
751.5175
1118.8350
1195.9302
1496.7926
3252.0392
271.8427
581.5176
983.3717
1282.8380
1446.0653
3149.3638
249.7090
660.5905
947.2859
1282.5338
1476.6270
3076.4550
201.6679
736.9257
1110.3450
1377.3784
1811.8426
3025.7383
68.3601
508.5441
1122.7938
1380.9068
1799.3646
845.6131
1085.7587
1283.9697
2959.2864
3308.1423
155.2827
675.4562
1144.2732
1422.3774
2917.1030
2968.3218
448.8686
875.1663
956.5207
1313.2157
3166.1531
3713.9579
685.2609
819.2231
1162.9676
1260.6566
3141.2505
3263.9495
369.0987
742.8834
1036.2511
1344.8126
2993.0039
3715.3467
328.7599
838.4435
1089.4662
1372.9051
2929.3356
3343.9418
325.9619
989.5616
1219.4728
1426.9650
2907.3461
3837.9229
152.0552
784.0200
1125.4041
1458.6654
2712.1527
18
TS8
TS9
TS10
TS12
TS13
TS14
TS15
3028.3700
3083.3870
3139.1084
458.9170i
460.0982
971.4374
1354.9920
1463.4369
3080.3112
563.5563i
554.1160
974.3469
1213.7717
1478.4913
3098.2509
2011.7377i
495.4121
724.0447
1216.5883
1441.0621
2948.3591
1609.6416i
720.7239
898.3306
1211.4995
1488.4695
3077.3543
655.3703i
491.0648
907.9529
1355.0340
1459.0920
3027.4688
1302.8695i
418.4410
963.4555
1178.6948
1448.8343
3041.6836
578.3338i
377.7698
916.4298
1388.9397
1466.8355
3020.9667
141.7083
776.9380
1039.5021
1384.2877
1544.4881
3129.5805
141.0239
603.8795
1010.4559
1397.3996
1833.5510
3150.1431
224.2231
582.8917
785.0183
1304.1286
1780.0474
3119.9570
490.1430
743.5973
973.2266
1277.8421
1541.6797
3172.6259
256.1693
742.8548
1084.2910
1397.6300
1568.7058
3059.5363
215.2420
671.9950
987.5502
1202.3917
1476.3152
3138.6550
106.5663
670.8468
1060.6519
1417.9898
1683.9886
3067.4304
365.2039
782.7428
1128.0120
1436.0450
3007.7727
3148.0740
423.4824
838.8998
1153.9258
1465.6462
3043.5448
3814.5047
329.3252
619.9343
1126.0753
1423.8572
2059.5124
3190.5714
531.3901
863.1072
1036.2323
1331.4872
1831.3297
3187.6913
364.7851
876.0533
1141.6920
1434.8311
2995.2095
3163.7387
337.2416
904.6844
1144.1704
1352.2400
2654.6114
3164.2586
208.3929
741.3727
1100.5916
1464.1846
2978.9972
3140.3197
19
TS20
TS21
TS22
TS23
TS24
TS25
TS26
TS27
1733.0728i
361.1690
934.5868
1204.2937
1451.4425
3022.5524
698.7549i
526.6118
878.1629
1184.9327
1388.4080
3079.0445
1116.3862i
273.7007
850.8362
1177.4946
1418.9161
2946.6896
685.2161i
569.1970
926.2781
1147.2443
1369.2254
3121.8106
719.1374i
395.2114
840.4063
1223.2526
1497.0503
3083.9282
1798.6987i
632.9829
860.3225
1124.3265
1430.7613
3070.3656
1145.6972i
476.0714
832.1262
1004.6672
1341.8073
3020.5639
257.1369i
263.4473
550.6235
853.6969
141.8605
670.2983
998.3498
1379.6692
1540.1722
3078.5131
164.4049
597.5179
959.3944
1232.6470
1473.3327
3157.7771
223.8567
668.8740
933.9816
1239.0575
1615.3063
3052.8512
349.5514
608.9691
947.9977
1199.1232
1464.0004
3168.9659
121.4061
698.3705
931.2696
1246.6686
1542.0539
3188.9575
185.6627
750.6458
894.1384
1208.3393
1532.4000
3185.1992
321.2939
553.5249
880.4732
1167.7048
1371.0842
3173.7982
134.9519
412.3688
575.6432
927.1997
248.5456
795.6222
1164.4066
1433.6449
2092.7739
3111.3985
316.3341
782.4668
1042.8405
1248.0011
2500.1200
3272.9579
226.0411
774.2102
1123.1189
1287.3914
1749.6341
3107.3972
374.1084
816.1367
1028.5452
1269.6517
2569.0312
3302.9548
354.3391
742.3551
1004.2377
1436.1479
2962.3719
3219.1361
353.2409
810.0516
1037.9663
1225.1354
1685.9170
3230.4949
453.9712
737.9842
895.1559
1246.1251
1595.7419
3344.3397
154.9831
523.0297
720.5480
1046.9626
20
TS28
TS29
TS30
TS31
CH4
CH3OH
CH3CO
CH2C(H)O
CH3CHO
1078.1336
3180.0082
1678.2346i
446.6475
799.0501
1066.3107
1425.2420
2981.5693
1483.4300i
288.2586
729.6955
904.4847
1398.5545
3040.9145
1429.2448i
332.8137
756.5680
1111.5584
1426.9386
2977.2598
1463.7272i
255.3252
698.4392
920.4445
1432.1890
3051.0600
1339.8235
1558.4874
3129.9251
296.9274
1170.5314
1498.3142
3039.9783
111.7907
958.3397
1452.8623
3017.5172
446.3797
979.8080
1397.5703
2943.8620
158.2103
885.9764
1378.8184
1469.2044
3022.3474
1275.0052
3202.9880
192.6299
601.3184
852.2594
1227.4660
1435.4357
3023.0636
120.1096
457.9308
822.9077
1199.9353
1490.9934
3162.8072
183.1198
496.2984
880.9009
1135.0692
1458.2243
3035.3127
112.6826
339.3053
766.3685
1189.3592
1497.0594
3167.1555
1339.8235
1558.4874
3129.9251
1039.1243
1365.9881
1508.9482
3108.9733
469.6155
1051.1922
1456.9891
3106.8766
507.2606
982.5374
1474.9097
3142.3260
509.5522
1129.1710
1422.2429
1805.8173
3073.2967
1528.7577
3855.9348
262.8695
625.8995
974.1702
1343.8000
2326.6600
3153.1619
189.4764
460.5812
898.7897
1398.4634
2820.7296
3209.1763
271.0967
686.8324
1012.6925
1363.3301
2153.6728
3109.8130
245.9409
398.5985
857.8361
1431.9989
2921.8426
3222.2133
1339.8235
3028.3198
3129.9251
1076.2400
1477.2095
2994.6125
3829.1454
853.6026
1357.9717
1920.1776
3112.8922
767.8116
1160.7027
1544.5793
3253.2028
774.6934
1135.8083
1459.9439
2869.0227
3134.7069
21
cyc-HCC(H)OO
597.1231
875.5137
1070.9704
1646.6744
696.7092
893.3562
1217.8936
3284.4434
720.6320
1002.9894
1251.1569
3320.3237
Table S7. Calculated Relative Energies (kcal/mol, ZPE corrections are included) for the
decomposition reaction of anti/syn-CH3CHOO at various levels of theory.
Species
CCSD(T)//B3LYP/
Refa
Refb
Refc
Refd
aug-cc-PVTZ
0.0
0.0
0.0
0.0
0.0
a-CH3C(H)OO
s-CH3C(H)OO
-3.5
-3.45
---
---
-3.7
IS6
-26.3
- 23.39
-23.99
-26.43
-33.1
IS7
-22.2
-21.22
-21.57
-22.64
-20.9
TS8
15.4
14.89
16.33
17.35
22.1
TS12
13.1
14.40
13.84
12.82
21.7
TS13
19.8
20.68
---
---
27.1
TS15
38.1
34.54
---
---
32.2
Taken from Ref.[27] and calculated by using the aMCG3//QCISD/MG3, bMCG3//QCISD/631G(d), cMPW1K/6-31+G(d,p) methods. dMRDCI/split-valence d-polarized 6-31G* basis set
calculation results taken from Ref [18c].
Table S8. Arrhenius parametersa,b for the unimolecular decomposition of CH2OO and anti/synCH3C(H)OO giving different products calculated at the CCSD(T)//B3LYP/Aug-cc-PVTZ level
at 200-1000 K temperature range including high-pressure ( ) and and low-pressure ( ) limits.
Reaction
Low Pressure (k0)b
High Pressure (k)a
A
Ea/R
k (298 K)
A
n
(K)
Ea/R
k (298 K)
(K)
k1
7.28 x 1014
8666
1.51 x 102
3.18
-3.18
8767
6.77 x 10-21
k2
3.13 x 1013
9662
2.52 x 10-1
9.64
-3.24
10082 1.71 x 10-22
k3
7.09 x 1014
8407
3.66 x 102
2.29 x 1010
-6.15
9060
8.26 x 10-19
k4
2.42 x 1013
7966
5.76 x 101
1.40 x 1010
-6.09
8899
1.18 x 10-18
k5
1.65 x 1011
5628
2.09 x 102
5.69 x 1010
-6.22
9595
2.19 x 10-19
k6
1.48 x 1013
11694
1.17 x 10-4
4.99 x 1013
-6.84
13102 4.28 x 10-23
k(T) = Aexp(-Ea/RT) and bThree-parameter k(T) = ATnexp(-Ea/RT) Arrhenius
expressions predicted in units of s-1 for and cm3molecule-1s-1for k0.
aTwo-parameter
22
REFERENCES
[S1] V. Mokrushin, V. Bedanov, W. Tsang, M. Zachariah, V. Knyazev, ChemRate, version
1.5.8; NIST: Gaithersburg, MD, 2009.
[S2] Y. Carl, Handbook of Thermodynamic Diagrams, William Andrew Publishing, US, Vol. 4.,
1st ed, 1996.
[S3] G. Herzberg, Electronic spectra and electronic structure of polyatomic molecules (Van
Nostrand, New York, 1966).
[S4] D. Cremer, T. Schmidt, J. Gauss, T. P. Radhakrishnan, Angew. Chem. Int. Ed. Engl. 27, 427
(1988).
[S5] K. H. Hellwege, A. M. Hellwege, Landolt-Bornstein: Group II: Atomic and Molecular
Physics Volume 7: Structure Data of Free Polyatomic Molecules. (Springer-Verlag. Berlin.
1976).
[S6] J. P. Guthrie, J. Am. Chem. Soc. 96, 3608 (1974).
[S7] M. W. Chase, Jr, NIST-JANAF thermochemical Tables, Fourth Edition (American Institute
of Physics and the American Chemical Society, New York, 1998).
23