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Table 8
Properties of the ionic complexes from the CCSD(T)/aug-cc-pVTZ calculations.
| Quantity | OCH+··· CO | OCHCO+(TS) | OCH+··· OC | COHOC+ | N2··· HCO+ | N2H+··· OC | N2HN |
|
|
|||||||
| r1 (Å) | 1.116 | 1.121 | 1.114 | 1.153 | 1.103 | 1.099 | 1.101 |
| r2 (Å) | 1.175 | 1.387 | 1.118 | 1.194 | 1.774 | 1.104 | 1.276 |
| r3 (Å) | 1.741 | 1.387 | 1.729 | 1.194 | 1.131 | 1.460 | 1.276 |
| r4 (Å) | 1.125 | 1.121 | 1.146 | 1.153 | 1.114 | 1.149 | 1.101 |
| Be (cm-1) | 0.0639 | 0.0681 | 0.0706 | 0.0948 | 0.0670 | 0.0844 | 0.0827 |
| ω1 (cm-1) | 2464 (2397) | 2306 (2305) | 2887 (2520) | 2081 (2081) | 2745 (2480) | 2555 (2466) | 2402 (2402) |
| ω2 (cm-1) | 2237 (2237) | 2273 (2272) | 2136 (2076) | 2015 (2014) | 2351 (2351) | 2079 (2059) | 2365 (2365) |
| ω3 (cm-1) | 1730 (1291) | 1290 (950) | 2070 (1758) | 1034 (745) | 2077 (1658) | 1945 (1474) | 1235 (902) |
| ω4 (cm-1) | 1145 (859) | 1290 (950) | 984 (760) | 1034 (745) | 1040 (794) | 1039 (767) | 1235 (902) |
| ω5 (cm-1) | 1145 (859) | 840i (600i) | 984 (760) | 988 (706) | 1040 (794) | 1039 (767) | 438 (438) |
| ω6 (cm-1) | 271 (267) | 395 (395) | 193 (191) | 467 (467) | 229 (221) | 271 (267) | 265 (265) |
| ω7 (cm-1) | 271 (267) | 295 (295) | 189 (178) | 134 (134) | 229 (221) | 214 (209) | 265 (265) |
| ω8 (cm-1) | 199 (196) | 295 (295) | 189 (178) | 134 (134) | 195 (193) | 214 (209) | 159 (112) |
| ω9 (cm-1) | 131 (126) | 148 (143) | 91 (90) | 89 (88) | 117 (113) | 103 (102) | 144 (140) |
| ω10 (cm-1) | 131 (126) | 148 (143) | 91 (90) | 89 (88) | 117 (113) | 103 (102) | 144 (140) |
| E0 (cm-1) | 4862 (4313) | 4220 (3875) | 4908 (4300) | 4033 (3600) | 5068 (4468) | 4780 (4211) | 4327 (3967) |
| μe (ea0) | 1.157 | 0 | 1.364 | 0 | –1.389 | 0.808 | 0 |
Θzz
( ) |
8.100 | 7.302 | 7.759 | 8.363 | 8.284 | 8.252 | 8.108 |
Notes.Wavenumbers for the deuterated species are given in parentheses.
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