Overtone, 2OH spectroscopy of H2O Kr

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H2O–Kr

“…Vanfleteren et al used CW-CRDS to probe the H 2 O–Kr complex in the combination and overtone OH stretching mode region of H 2 O and various sub-bands were observed for all Krypton isotopes. 34 The upper state vibrational predissociation lifetime is estimated as τ ≃ 4 ns, which is similar to that of H 2 O–Ar ( τ ≃ 3 ns) as discussed in a recent review. 23 Rotational spectra of various isotopomers of H 2 O–Kr 35 and H 2 O–Xe 36 were measured by Jäger and co-workers using a Fourier transform microwave spectrometer.…”

“…Table 5 lists the differences between the theoretical predictions and the corresponding experimental observations for |02 + 〉Π e/f (1 10 ) ← |00 + 〉Σ e (1 01 ) transitions. As seen in Table 5, column 2 lists the experimental results 34 and column 3 lists the calculated transitions from our vibrationally averaged 3D V MLR PES with the 2.672 cm −1 shifted relative to the experimental value 7216.329 cm −1 . 34 While for |02 − 〉 ← |00 + 〉 transitions listed in Table 6, the shift value is 0.520 cm −1 relative to the 7273.476 cm −1 .…”

“…As seen in Table 5, column 2 lists the experimental results 34 and column 3 lists the calculated transitions from our vibrationally averaged 3D V MLR PES with the 2.672 cm −1 shifted relative to the experimental value 7216.329 cm −1 . 34 While for |02 − 〉 ← |00 + 〉 transitions listed in Table 6, the shift value is 0.520 cm −1 relative to the 7273.476 cm −1 . The relative intensities shown in column 6 of Tables 5 and 6 are calculated at a temperature of 18 K, which is consistent with the reported supersonic jet temperature 34 and expressed relative to the strongest transitions of Q (8) for both |02 + 〉 ← |00 + 〉 and |02 − 〉 ← |00 + 〉, whose intensity is set to 1.…”

Rovibrational jet-cooled spectroscopy of the Kr–H2O van der Waals complex in the ν2 bending mode region of H2O

“…A 3-D ab initio IPES of Xe−H 2 O was built at the CCSD(T) level to provide information about the H 2 O angular motions and molecular structure complemented by spectroscopic results. In the near-infrared range, Vanfleteren et al [29,30] in the the ν 2 bending mode region by Weida and Nesbitt [11], and Liu and Xu [13]. Rovibrational analyses of the only ortho-Kr−H 2 O and the four para-Kr−H 2 O bands allowed us to derive accurate vibrational energy levels and rovibrational parameters for the rotor internal states which could serve to build an advanced four dimensional IPES taking into account explicitly the ν 2 bending mode and to evaluate the effects of Rg atom (Rg=Ar, Kr) on Coriolis couplings.…”

“…Since for all five observed bands, the ground state levels have e symmetry, P and R lines allow us to access e symmetry levels while Q lines allow us to access f symmetry levels. In the near-infrared study reported in the H 2 O first harmonic of the OH stretching mode region, successful rotational analyses of 7 ortho 84 Kr−H 2 O transitions could be only performed including a Coriolis coupling between the Σ e (1 01 ) and Π(1 01 ) ortho lower states[29].…”