1993
DOI: 10.1103/physreva.47.1136
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Abstract: The K-shell excitation spectra of the hydrides water, ammonia, and methane have been measured in photoabsorption experiments using synchrotron radiation in combination with a high-resolution monochromator. For the case of methane, in particular, a wealth of spectral detail is observed which was not accessible in previous studies. The measured excitation energies and relative intensities compare well with values calculated using a complete second-order approximation for the polarization propagator. In order to … Show more

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Cited by 206 publications
(210 citation statements)
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“…For these absorption results, methods based on DFT with large basis sets have found 533.89 eV for water [7] while for CO the energies were 534.21 eV [7], 533.0 eV [8] and, depending on the functional, 535.1 eV to 536.1 eV [6]. Table 5 MCCI X-ray absorption energies and oscillator strengths at c min = 5 × 10 −4 with a 6-311G** basis for the lowest energy core hole in the neutral molecule compared with experimental results [30,31,32,33,34] Table 6 displays how all of the core-hole states for the neutral molecules appear to have multireference character. This continues in the core-hole state of B 1 symmetry for carbon monoxide (M R = 0.71).…”
Section: Absorption Energiesmentioning
confidence: 99%
“…For these absorption results, methods based on DFT with large basis sets have found 533.89 eV for water [7] while for CO the energies were 534.21 eV [7], 533.0 eV [8] and, depending on the functional, 535.1 eV to 536.1 eV [6]. Table 5 MCCI X-ray absorption energies and oscillator strengths at c min = 5 × 10 −4 with a 6-311G** basis for the lowest energy core hole in the neutral molecule compared with experimental results [30,31,32,33,34] Table 6 displays how all of the core-hole states for the neutral molecules appear to have multireference character. This continues in the core-hole state of B 1 symmetry for carbon monoxide (M R = 0.71).…”
Section: Absorption Energiesmentioning
confidence: 99%
“…However, the overall shape resembles the well known excitation function of emission from gas-phase water 21,22 and three characteristic peaks at about 534.0 eV, 535.9 eV, and 537.1 eV can clearly be assigned to inner-shell excitations in molecular water. 45 Feature I must hence be arising from the excitation of gas-phase water molecules at very close distance from the liquid jet. This is illustrated in Figure 4.…”
Section: Resultsmentioning
confidence: 99%
“…Figure 2 shows two optical fluorescence spectra obtained upon excitation of the liquid waterjet by soft X-rays. The spectrum in Figure 2A was obtained for a photon energy well above the oxygen 1s ionization energy of liquid water (538.1 eV 44 ) using 600 eV, and in Figure 2B the X-ray energy was 530 eV which is just below the O 1s absorption edge (533 eV 45 ).…”
Section: Methodsmentioning
confidence: 99%
“…The interference was removed by subtracting the spectrum of benzoic acid. The 533 eV r ⁄ O A O feature is absent in water [22,36], the corresponding alcohol species, and benzoic acid, in each case the analogous molecules where there is no peroxide bond. This is the primary experimental evidence that the 533 eV transition is a feature characteristic of the OAO bond and thus one which can be used as an analytical fingerprint for peroxides.…”
Section: O 1s Spectramentioning
confidence: 98%