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. 2019 Aug 14;58(37):13119–13126. doi: 10.1002/anie.201906048

Table 1.

Predicted frequencies from different theoretical approaches as discussed in the text.[a]

Mode

Theory

Experiment

VPT2[b]

6d+6d[c]

Double Harmonic[c]

He droplets[c]

Gas phase[d]

ν [cm−1]

ν [cm−1]

ν [cm−1]

μ

ν [cm−1]

ν [cm−1]

(DT)

85

89

126.7

100:0

86

52.9, 87.7

(AW)

121

109

149.6

27:73

99

97.9, 107.9

107–120

110.0, 112.4

(AT)

122

109

139.8

99:1

108–118

109.0

126–138

(OO)

144

152

181.5

24:76

142

(DT)2

181

185

142

(IPL)

304

300

351.2

90:10

283, 296

(OPL)

495

500

609.6

100:0

492, 503

524

[a] The normalized parallel and perpendicular components of the transition dipole moment obtained from double harmonic calculations are shown, as are results from experimental studies. [b] From Ref.  [46] . [c] This work. [d] From Ref. [ 29 , 31 , 43 , 44 , 45 ].