Journal of Chemical Physics, volume 120, issue 22, pages 10561-10578
Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations
1
Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, K1N 6N5 Canada
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Publication type: Journal Article
Publication date: 2004-05-18
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Tetra-nitrogen (N(4)), which has been the subject of recent controversy [Cacace, d. Petris, and Troiani, Science 295, 480 (2002); Cacace, Chem. Eur. J. 8, 3839 (2002); Nguyen et al., J. Phys. Chem. A 107, 5452 (2003); Nguyen, Coord. Chem. Rev. 244, 93 (2003)] as well as of great theoretical interest, has been prepared from the N(4) (+) cation and then detected as a reionized gaseous metastable molecule with a lifetime exceeding 0.8 micros in experiments based on neutralization-reionization mass spectrometry. Moreover, we have used the nature of the charge-transfer reaction which occurs between a beam of fast N(4) (+) ions (8 keV translational energy) and various stationary gas targets to identify the vertical neutralization energy of the N(4) (+) ion. The measured value, 10.3+/-0.5, most closely matches that of the lowest energy azidonitrene (4)N(4) (+)C(s)((4)A(')) ion, resulting in the formation of the neutral bound azidonitrene (3)N(4)C(s)((3)A(")). Neutralization of the global minimum (2)N(4) (+)D( infinity h)((2)Sigma(u) (+)) ion leads to a structure 166 kJ mol(-1) above the dissociation products [N(2)((1)Sigma(g) (+))+N(2)((1)Sigma(g) (+))]; moreover, it was not possible to find a minimum on the (1)N(4) neutral potential energy surface for a covalently bonded structure. Ab initio calculations at the G3, QCISD/6-31G(d), and MP2/AUG-cc-pVTZ levels of theory have been used to determine geometries and both vertical neutralization energies of ions (doublet and quartet) and ionization energies of neutrals (singlet and triplet). In addition, we have also described in detail the EI ion source for the Ottawa VG ZAB mass spectrometer [Holmes and Mayer, J. Phys. Chem. A 99, 1366 (1995)] which was modified for high-pressure use, i.e., for the production of dimer and higher number cluster ions.
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Citations by publishers
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1 publication, 2.13%
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1 publication, 2.13%
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Taylor & Francis
1 publication, 2.13%
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American Association for the Advancement of Science (AAAS)
1 publication, 2.13%
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1 publication, 2.13%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Rennie E. E., Mayer P. M. Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations // Journal of Chemical Physics. 2004. Vol. 120. No. 22. pp. 10561-10578.
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Rennie E. E., Mayer P. M. Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations // Journal of Chemical Physics. 2004. Vol. 120. No. 22. pp. 10561-10578.
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TY - JOUR
DO - 10.1063/1.1705571
UR - https://doi.org/10.1063/1.1705571
TI - Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations
T2 - Journal of Chemical Physics
AU - Rennie, Emma E
AU - Mayer, Paul M.
PY - 2004
DA - 2004/05/18 00:00:00
PB - American Institute of Physics (AIP)
SP - 10561-10578
IS - 22
VL - 120
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2004_Rennie,
author = {Emma E Rennie and Paul M. Mayer},
title = {Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations},
journal = {Journal of Chemical Physics},
year = {2004},
volume = {120},
publisher = {American Institute of Physics (AIP)},
month = {may},
url = {https://doi.org/10.1063/1.1705571},
number = {22},
pages = {10561--10578},
doi = {10.1063/1.1705571}
}
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Rennie, Emma E., and Paul M. Mayer. “Confirmation of the “long-lived” tetra-nitrogen (N4) molecule using neutralization-reionization mass spectrometry and ab initio calculations.” Journal of Chemical Physics, vol. 120, no. 22, May. 2004, pp. 10561-10578. https://doi.org/10.1063/1.1705571.