Table A.2
Spectroscopic parameters (cm-1, MHz) of H2O+ in the ground and excited vibrational states.
| Parameter | ν= 0 | ν2 = 1 | ν1 = 1 | ν3 = 1 | ||||
|
|
||||||||
| E vib | 0 | .0 | 1408 | .4131 (20) | 3212 | .8567 (26) | 3259 | .0341 (11) |
| A | 870 580 | .8 (5) | 1 001 285 | . (35) | 851 254 | . (61) | 835 041 | . (13) |
| B | 372 365 | .4 (9) | 374 077 | .4 (94) | 365 511 | .7 (165) | 367 803 | .7 (79) |
| C | 253 880 | .4 (5) | 249 275 | .7 (59) | 248 680 | .5 (84) | 249 733 | .7 (46) |
| Fab(13) | 13 273 | . (12) | ||||||
| Δ K | 1375 | .3 (6) | 2902 | .6 (60) | 1348 | .5 (145) | 1269 | .2 (14) |
| Δ NK | −155 | .30 (22) | −246 | .4 (19) | −154 | .6 (15) | −158 | .6 (7) |
| Δ N | 29 | .66 (3) | 31 | .00 (19) | 29 | .80 (21) | 30 | .23 (12) |
| δ K | 51 | .81 (11) | 134 | .58 (96) | 52 | .90 (179) | 49 | .77 (101) |
| δ N | 11 | .346 (15) | 12 | .599 (51) | 11 | .471 (112) | 11 | .620 (59) |
| Φ K | 7 | .95 (8) | 32 | .18 (27) | 9 | .39 (105) | 7 | .40 (8) |
| ΦKN × 103 | −327 | . (29)a | ||||||
| ΦNK × 103 | −229 | . (7)b | −1059 | . (32) | ||||
| ΦN × 103 | 14 | .3 (7)a | ||||||
| φN × 103 | 6 | .74 (32)a | ||||||
| LK × 103 | −79 | .0 (35)a | ||||||
| LKKN × 103 | 11 | .3 (13)a | ||||||
| PK × 103 | 0 | .22c | ||||||
| ϵ aa | −32 610 | .6 (11) | −48 469 | . (76) | −32 360 | . (164) | −30 515 | . (37) |
| ϵ bb | −3435 | .4 (8) | −3648 | . (19) | −3385 | . (32) | −3425 | . (20) |
| ϵ cc | 41 | .6 (8)a | ||||||
|
228 | .0 (11) | 505 | .1 (77) | 269 | .7 (198) | 209 | .3 (22) |
|
−19 | .8 (5)a | ||||||
|
0 | .95 (4)a | ||||||
|
0 | .56 (4)a | ||||||
|
−2 | .21 (4)d | ||||||
| aF(H) | −74 | .73 (29) | ||||||
| Taa(H) | 39 | .5 (8) | ||||||
| Tbb(H) | −18 | .3 (6) | ||||||
| | Tab(H) | | 72 | .e | ||||||
Notes. All units are in MHz except Evib in cm-1. Numbers in parentheses are one standard deviation in units of the least significant figures. Parameters without quoted uncertainties were estimated and kept fixed in the analyses.
Common parameter for all states except for ν2 = 1; ν2 = 1 value constrained to be two times the ground state value.
From Staikova et al. (1993), quantum chemically calculated.
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