High resolution infrared spectra of water vapor

Fraley, Phillip E.; Rao, K. Narahari

doi:10.1016/0022-2852(69)90112-x

Cited by 111 publications

(58 citation statements)

References 8 publications

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“…The reference value for the shifts was chosen as the average value ͑ϳ3700 cm −1 ͒ of the experimental symmetric and antisymmetric frequencies of the water monomer. 35 Their MP2/aVDZ characteristic frequencies are listed in Table V for n ജ 3, the highest frequencies are blueshifted with the increasing number of n ͑Table V͒. This is due to the enhanced metal-water interactions by the enhanced charge transfer from the metals to the relayed H-bonded water, as can be noted from the increasing metal-water frequencies.…”

Section: Ir Spectramentioning

confidence: 72%

Hydrated copper and gold monovalent cations: Ab initio study

Lee

Min

Lee

et al. 2005

The Journal of Chemical Physics

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Hydrogen-bond assisted enormous broadening of infrared spectra of phenol-water cationic cluster: An ab initio mixed quantum-classical study J. Chem. Phys. 126, 074304 (2007) To understand the hydration phenomena of noble transition metals, we investigated the structures, hydration energies, electronic properties, and spectra of the Cu + ͑H 3 O͒ 1-6 and Au + ͑H 2 O͒ 1-6 clusters using ab initio calculations. The coordination numbers of these clusters are found to be only two, which is highly contrasted to those of Ag + ͑H 2 O͒ n ͑which have the coordination numbers of 3-4͒ as well as the hydrated alkali metal ions ͑which have the coordination numbers of ϳ6͒. For the possible identification of their interesting hydration structures, we predict their IR spectra for the OH stretch modes.

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Section: Ir Spectramentioning

confidence: 72%

Hydrated copper and gold monovalent cations: Ab initio study

Lee

Min

Lee

et al. 2005

The Journal of Chemical Physics

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“…interesting for such a study. First, some high-K a transitions This explains the interest in experimental and theoretical and associated upper state energy levels, according to our studies of water vapor spectra in the 2-4 mm region in the assignment, show significant deviations from data available past (1)(2)(3)(4)(5)(6)(7)(8)(9)(10).…”

Section: Introductionmentioning

confidence: 90%

“…range 2500-4560 cm 01 , 3385 lines have been assigned to transitions to the first triad of interacting states of H 2 16 O (bands The infrared spectral range is important in the accurate 2n 2 , n 1 , and n 3 ). modeling of radiative transfer phenomena, not only in the In this paper we focus on the 2n 2 band, which is doubly Earth's atmosphere but also in other atmospheres as well.…”

Section: Introductionmentioning

confidence: 99%

The 2ν2Band of Water: Analysis of New FTS Measurements and High-KaTransitions and Energy Levels

Михайленко

Tyuterev

Keppler

et al. 1997

Journal of Molecular Spectroscopy

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“…The vibration wavenumbers for water vapor used for the calculation of the RPFR, were taken from the literature (Fraley and Narahari Rao, 1969;Murphy, 1977;Gupta, 1981), and are shown in Table 3. Table 2).…”

Section: Raman Spectramentioning

confidence: 99%

“…The f i values for water vapor were calculated using the reliable infrared data for the OH stretching mode (ν 1 and ν 3 bands) obtained by Fraley and Narahari Rao (1969). Raman data for the bending mode (ν 2 band) by Murphy (1977) for H 2 O, and infrared data by Gupta (1981) for D 2 O.…”

Section: Calculation Of Reduced Partition Function Ratiomentioning

confidence: 99%

D/H fractionation factor between water vapor and crystal water of copper chloride dihydrate: Statistical mechanical approach based on Raman spectra.

2001

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The D/H fractionation factor between crystal water in copper chloride dihydrate and water vapor was calculated from Raman spectral data for single crystals of CuCl 2 2H 2 O and CuCl 2 2D 2 O based on statistical mechanics. Single crystals of CuCl 2 2H 2 O and CuCl 2 2D 2 O were synthesized from supersaturated solutions of pure H 2 O and 99.75% D 2 O at 25°C. The calculations were made for 25°C using the reduced partition function ratio (RPFR) for gaseous equilibrium, which was assumed to be valid for crystal water-water vapor system in equilibrium. Published H 2 O and D 2 O spectroscopic data were used to calculate the RPFR for water vapor molecules.The D/H fractionation factor calculated using the 22 observed vibrational frequencies was 0.936, which is less than the experimental value of 0.999 ± 0.002 by about 6%. Including estimations of the two unobserved librational frequency ratios, the calculated value became 1.014, which is closer to the experimental value, indicating that contribution of librations is not negligible, though smaller than that of the stretching and bending vibrations.

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High resolution infrared spectra of water vapor

Cited by 111 publications

References 8 publications

Hydrated copper and gold monovalent cations: Ab initio study

Hydrated copper and gold monovalent cations: Ab initio study

The 2ν2Band of Water: Analysis of New FTS Measurements and High-KaTransitions and Energy Levels

D/H fractionation factor between water vapor and crystal water of copper chloride dihydrate: Statistical mechanical approach based on Raman spectra.

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