Table 2.
Overview of the energy levels of the VRT states of water dimer.
|
Mode |
|
Experiment |
12d CCpol‐8s/f |
6d+6d HBB2
|
|
Experiment |
12d CCpol‐8s/f |
6d+6d HBB2 |
|---|---|---|---|---|---|---|---|---|
|
(OPL) |
(1s) |
537.4[b] |
– |
– |
(2s) |
535.8[b] |
– |
– |
|
|
(2s) |
−503[c] |
– |
– |
(1s) |
523.1[b] |
– |
– |
|
(IPL) |
(1s) |
– |
– |
– |
(2s) |
– |
– |
– |
|
|
(2s) |
−295[c] |
‐ |
– |
(1s) |
−296[c] |
– |
– |
|
(DT)2 |
(2s) |
196–197 (B2 −/A2 +)[c] |
185.01 (18.2) |
– |
(1s) |
– |
174.28(16.7) |
– |
|
|
(1s) |
– |
128.51 (8.94) |
— |
(2s) |
– |
162.14(9.29) |
– |
|
(OO) |
(2s) |
153.62 (1.88)[b] |
149.49 (1.13) |
148.55 (1.20) |
(1s) |
– |
152.08(1.32) |
152.49(1.17) |
|
|
(1s) |
– |
143.15 (3.11) |
145.11 (3.57) |
(2s) |
– |
149.00(2.25) |
155.78(1.07) |
|
(AT) |
(1s) |
– |
132.22 (1.29) |
128.86 (0.78) |
(1s) |
– |
142.09(3.82) |
142.46(4.38) |
|
|
(2s) |
120.19 (9.39)[b] |
117.61 (8.34) |
121.00 (8.54) |
(2s) |
– |
136.33(4.50) |
136.27(5.35) |
|
(AW) |
(2s) |
108.89 (0.02)[b] |
108.11 (0.06) |
106.04 (0.02) |
(2s) |
123.56(3.41)[b] |
132.27(3.00) |
122.48(2.59) |
|
|
(1s) |
107.93 (2.95)[b] |
109.34 (3.04) |
105.44 (1.99) |
(1s) |
109.98(5.24)[b] |
108.49(4.58) |
109.10(4.65) |
|
(DT) |
(1s) |
– |
113.34 (5.67) |
116.47 (4.93) |
(2s) |
– |
92.75(3.17) |
94.23(2.72) |
|
|
(2s) |
64.52 (2.54)[b] |
61.92 (2.38) |
67.24 (2.09) |
(1s) |
87.75(1.11)[b] |
86.49(1.28) |
89.63(0.56) |
|
(GS) |
(2s) |
11.18 (0.65)[b] |
12.58 (0.58) |
10.16 (0.61) |
(1s) |
14.39(0.70)[b] |
15.35(0.63) |
14.01(0.65) |
|
|
(1s) |
0.00 (0.75)[b] |
0.00 (0.69) |
0.00 (0.69) |
(2s) |
11.66(0.54)[b] |
12.29(0.49) |
11.53(0.50) |
|
|
K a=0 |
K a=1 |
||||||
[a] Experimental energies are compared to theoretical predictions[ 27 , 50 ] of the low‐frequency VRT levels and tunneling splittings for (H2O)2. Values in parentheses denote the size of the interchange tunneling splitting. All values are given in cm−1. [b] Experimental results from previous gas phase studies.[ 29 , 31 , 42 , 43 , 44 , 45 ] [c] From this work.