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Title: N1s and O1s double ionization of the NO and N{sub 2}O molecules

Abstract

Single-site N1s and O1s double core ionisation of the NO and N{sub 2}O molecules has been studied using a magnetic bottle many-electron coincidence time-of-flight spectrometer at photon energies of 1100 eV and 1300 eV. The double core hole energies obtained for NO are 904.8 eV (N1s{sup −2}) and 1179.4 eV (O1s{sup −2}). The corresponding energies obtained for N{sub 2}O are 896.9 eV (terminal N1s{sup −2}), 906.5 eV (central N1s{sup −2}), and 1174.1 eV (O1s{sup −2}). The ratio between the double and single ionisation energies are in all cases close or equal to 2.20. Large chemical shifts are observed in some cases which suggest that reorganisation of the electrons upon the double ionization is significant. Δ-self-consistent field and complete active space self-consistent field (CASSCF) calculations were performed for both molecules and they are in good agreement with these results. Auger spectra of N{sub 2}O, associated with the decay of the terminal and central N1s{sup −2} as well as with the O1s{sup −2} dicationic states, were extracted showing the two electrons emitted as a result of filling the double core holes. The spectra, which are interpreted using CASSCF and complete active space configuration interaction calculations, show atomic-like character. The cross section ratiomore » between double and single core hole creation was estimated as 1.6 × 10{sup −3} for nitrogen at 1100 eV and as 1.3 × 10{sup −3} for oxygen at 1300 eV.« less

Authors:
; ; ; ;  [1]; ;  [2];  [3];  [1];  [4];  [5]
  1. Department of Physics and Astronomy, Uppsala University, 751 20 Uppsala (Sweden)
  2. Institute for Molecular Science, Nishigo-Naka 38, Myodaiji, Okazaki 444-8585 (Japan)
  3. Department of Physics, Stockholm University, 106 91 Stockholm (Sweden)
  4. (United Kingdom)
  5. Institute for Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)
Publication Date:
OSTI Identifier:
22255223
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL SHIFT; CROSS SECTIONS; ELECTRONS; EMISSION; IONIZATION; MOLECULES; NITRIC OXIDE; NITROUS OXIDE; SELF-CONSISTENT FIELD; SPECTRA; TIME-OF-FLIGHT SPECTROMETERS

Citation Formats

Hedin, L., Zhaunerchyk, V., Karlsson, L., Pernestål, K., Feifel, R., Tashiro, M., Ehara, M., Linusson, P., Eland, J. H. D., Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, and Ueda, K.. N1s and O1s double ionization of the NO and N{sub 2}O molecules. United States: N. p., 2014. Web. doi:10.1063/1.4853655.
Hedin, L., Zhaunerchyk, V., Karlsson, L., Pernestål, K., Feifel, R., Tashiro, M., Ehara, M., Linusson, P., Eland, J. H. D., Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, & Ueda, K.. N1s and O1s double ionization of the NO and N{sub 2}O molecules. United States. doi:10.1063/1.4853655.
Hedin, L., Zhaunerchyk, V., Karlsson, L., Pernestål, K., Feifel, R., Tashiro, M., Ehara, M., Linusson, P., Eland, J. H. D., Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, and Ueda, K.. Tue . "N1s and O1s double ionization of the NO and N{sub 2}O molecules". United States. doi:10.1063/1.4853655.
@article{osti_22255223,
title = {N1s and O1s double ionization of the NO and N{sub 2}O molecules},
author = {Hedin, L. and Zhaunerchyk, V. and Karlsson, L. and Pernestål, K. and Feifel, R. and Tashiro, M. and Ehara, M. and Linusson, P. and Eland, J. H. D. and Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ and Ueda, K.},
abstractNote = {Single-site N1s and O1s double core ionisation of the NO and N{sub 2}O molecules has been studied using a magnetic bottle many-electron coincidence time-of-flight spectrometer at photon energies of 1100 eV and 1300 eV. The double core hole energies obtained for NO are 904.8 eV (N1s{sup −2}) and 1179.4 eV (O1s{sup −2}). The corresponding energies obtained for N{sub 2}O are 896.9 eV (terminal N1s{sup −2}), 906.5 eV (central N1s{sup −2}), and 1174.1 eV (O1s{sup −2}). The ratio between the double and single ionisation energies are in all cases close or equal to 2.20. Large chemical shifts are observed in some cases which suggest that reorganisation of the electrons upon the double ionization is significant. Δ-self-consistent field and complete active space self-consistent field (CASSCF) calculations were performed for both molecules and they are in good agreement with these results. Auger spectra of N{sub 2}O, associated with the decay of the terminal and central N1s{sup −2} as well as with the O1s{sup −2} dicationic states, were extracted showing the two electrons emitted as a result of filling the double core holes. The spectra, which are interpreted using CASSCF and complete active space configuration interaction calculations, show atomic-like character. The cross section ratio between double and single core hole creation was estimated as 1.6 × 10{sup −3} for nitrogen at 1100 eV and as 1.3 × 10{sup −3} for oxygen at 1300 eV.},
doi = {10.1063/1.4853655},
journal = {Journal of Chemical Physics},
number = 4,
volume = 140,
place = {United States},
year = {Tue Jan 28 00:00:00 EST 2014},
month = {Tue Jan 28 00:00:00 EST 2014}
}
  • Absolute ionization cross sections have been measured for the processes Nmore » $sub 2$+e$Yields$N$sub 2$$sup +$+2e, N$sub 2$+e$Yields$N$sub 2$$sup ++$+3e, O$sub 2$+e$Yields$O$sub 2$$sup +$+2e, and O$sub 2$+e$Yields$O$sub 2$$sup ++$+3e as a function of electron energy up to 170 eV in a crossed molecule--electron beam apparatus. The ionization cross section curve for producing the singly charged parent ions N$sub 2$$sup +$ and O$sub 2$$sup +$ is found to have at least one inflection of the type first observed by Lawrence for mercury. Using nth root extrapolation the following minimum ionization potentials were derived from the low energy cross section behavior: N$sub 2$$sup +$(X $sup 2$$Sigma$/sub g/ $sup +$) = 15.6 +- 0.1 eV, N$sub 2$$sup ++$($sup 3$PI/sub u/) = 42.9 +- 0.3 eV, O$sub 2$$sup +$(X $sup 2$PI/sub g/) = 12.1 +- 0.1 eV, and O$sub 2$$sup ++$(X $sup 1$$Sigma$/sub g/$sup +$) = 35.6 +- 0.3 eV. From distinct breaks in the single ionization cross section curve the following excited states were observed: N$sub 2$$sup +$(B $sup 2$$Sigma$$sup +$/sub u/) = 18.8 +- 0.2 eV, O$sub 2$$sup +$(a $sup 4$PI/sub u/) = 16.0 +- 0.2 eV, and O$sub 2$$sup +$($sup 2$$Sigma$/sub g/$sup -$) = 21.0 +- 0.2 eV. In the double ionization cases, a square law was found from threshold up to some 20 eV above threshold. All results are compared with previous measurements if available. (AIP)« less
  • The effective ionization cross sections for interactions of fast atoms of Na, K, Rb, and Cs with H/sub 2/, D/sub 2/, and O/sub 2/ were measured at energies of 150 to 1200 ev. The energy thresholds for Cs--H/sub 2/ (740 ev), Cs-- D/sub 2/ (60 ev), Rb--H/sub 2/ (490 ev), and Rb--Di (280 ev) were observed. The obtained data are analyzed from the point of view of Mecci's quasiadiabatic hypothesis and the concept of potential curves corresponding to initial and finite energy states of two slowly approaching particles. (tr-auth)
  • Two new zinc phosphites [Zn{sub 2}(HPO{sub 3}){sub 2}(H{sub 2}PO{sub 3})][C{sub 3}H{sub 5}N{sub 2}] 1 and [Zn{sub 2}(HPO{sub 3}){sub 3}][C{sub 4}H{sub 7}N{sub 2}]{sub 2}.2H{sub 2}O 2 have been hydrothermally synthesized templated by imidazole and 2-methylimidazole. Single-crystal X-ray diffraction analysis reveals that the two compounds have the similar inorganic framework structures, which both exhibit 2D double layer structures with double 12-membered rings. Due to the different space-filling effect of the guest molecules, the stacking mode of adjacent layers and the arrangement mode of the organic amines are distinct. In 1, the adjacent layers are stacked in an -ABAB- sequence and monoprotonated imidazolemore » molecules sit in the middle of 12MR windows, while in 2, the layers are stacked in an -AAAA- pattern. Monoprotonated 2-methylimidazole molecules occupy two different sites, one inserts into 12MR and the other resides in the interlayer region. Crystal data for 1: triclinic, P-1, a=8.8815(18)A, b=9.0132(18)A, c=10.030(2)A, {alpha}=114.71(3){sup o}, {beta}=92.78(3){sup o}, {gamma}=113.04(3){sup o}, V=649.3(2)A{sup 3}, Z=2; for 2: triclinic, P-1, a=9.883(4)A, b=10.517(4)A, c=11.814(5)A, {alpha}=68.244(7){sup o}, {beta}=76.143(7){sup o}, {gamma}=63.113(6){sup o}, V=1013.3(7)A{sup 3}, Z=2.« less