The weakly bound dinitrogen tetroxide molecule: High level single reference wavefunctions are

Wesolowski, Steve S.; Fermann, Justin T.; Daniel Crawford, T.; Schaefer III, Henry F.
May 1997
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7178
Academic Journal
Reports on ab initio studies of dinitrogen tetroxide to predict the equilibrium geometry, harmonic vibrational frequencies and fragmentation energy. Average absolute error of the harmonic vibrational frequencies; Fragmentation energy corrected for zero point vibrational energy and basis set superposition error.


Related Articles

  • Rovibrational energy levels and equilibrium geometry of HCP. Puzzarini, Cristina; Tarroni, Riccardo; Palmieri, Paolo; Demaison, Jean; Senent, Maria Luisa // Journal of Chemical Physics;8/22/1996, Vol. 105 Issue 8, p3132 

    The ground state potential energy surface for HCP has been investigated theoretically. A large fraction of electron correlation is included by multireference internally contracted configuration interaction from CASSCF reference wave functions using large orbital expansions. The origin of the...

  • An ab initio calculation of the near-equilibrium potential energy surface and vibrational frequencies of H2Br+ and its isotopomers. Botschwina, P.; Zilch, A.; Rosmus, P.; Werner, H.-J.; Reinsch, E.-A. // Journal of Chemical Physics;2/1/1986, Vol. 84 Issue 3, p1683 

    The near-equilibrium potential energy surface of H2Br+ was calculated by SCEP-CEPA using a basis set of 82 contracted GTOs. The equilibrium geometry is predicted to be re=1.441 Å and αe=92.1°. Vibrational frequencies were calculated variationally and the fundamentals of H279Br+ (in...

  • Communication: Mode-selective vibrational excitation induced by nonequilibrium transport processes in single-molecule junctions. Härtle, Rainer; Volkovich, Roie; Thoss, Michael; Peskin, Uri // Journal of Chemical Physics;8/28/2010, Vol. 133 Issue 8, p081102 

    In a nanoscale molecular junction at finite bias voltage, the intramolecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a controllable way, regardless of the corresponding mode...

  • The vibrational spectra of krypton and xenon difluoride: High-resolution infrared studies and ab initio calculations. Bürger, H.; Kuna, R.; Ma, S.; Breidung, J.; Thiel, W. // Journal of Chemical Physics;7/1/1994, Vol. 101 Issue 1, p1 

    Fourier transform infrared spectra of KrF2, XeF2, and monoisotopic 136XeF2 have been recorded in the ν3 and ν1+ν3 ranges with an effective resolution of 0.003–0.007 cm-1. About 10 000 rovibrational lines belonging to cold bands and to hot bands with ν1, ν2, 2ν2, and...

  • Emission spectroscopy of the B $^{2}{\mathsf \Sigma}^{+}\!\rightarrow \!{\mathsf X}^{2}{\mathsf \Sigma}^{+}$ system of 12C18O+. Szajna, W. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Feb2007, Vol. 41 Issue 2, p261 

    The emission spectrum of the B2Σ+→ X2Σ+ system of 12C18O+ has been investigated by using conventional spectroscopic techniques. The 0–1, 0–3, 1–2, 1–4 and 2–5 bands were recorded with high resolution (reciprocal linear dispersion was about...

  • MP2 correlation effects upon the electronic and vibrational properties of polyyne. Poulsen, Tina D.; Mikkelsen, Kurt V.; Fripiat, Joseph G.; Jacquemin, Denis; Champagne, Benoít // Journal of Chemical Physics;4/1/2001, Vol. 114 Issue 13 

    The linear infinite periodic chain of carbon atoms (polyyne) is studied at the MP2 level employing the crystal orbital approach. The equilibrium structure, the bond length alternation, the energy band gap, the Young Modulus, the force constants, the vibrational frequencies, and the phonon...

  • Analysis of Hydrogen-Air Detonation Waves with Vibrational Nonequilibrium. Voelkel, Stephen; Masselot, Damien; Varghese, Philip L.; Raman, Venkat // AIP Conference Proceedings;2016, Vol. 1786 Issue 1, p1 

    The impact of vibrational nonequilibrium on induction zone and cell-structures in hydrogen-air detonations was modeled and analyzed. To this end, simulations assuming thermal equilibrium were compared to those in which vibrational nonequilibrium was modeled. 1-D simulations showed that modeling...

  • Vibrational and Optical Properties of Single-Walled Carbon Nanotube-Semiconducting Polymers Composites (abstract). Baïtoul, M.; Zekriti, M. // AIP Conference Proceedings;4/19/2009, Vol. 1119 Issue 1, p203 

    Carbon nanotubes have unique electronic properties that make them ideal for applications in nanoelectronics, particularly as fillers in polymer matrices to improve the properties of the composite materials. We present studies of the dispersion of HiPco carbon nanotubes in conjugated soluble...

  • Comprehensive Description of Heme Iron Dynamics From X-ray Vibrational Spectroscopy. Sage, J. T.; Barabanschikov, A.; Kubo, M.; Champion, P. M.; Zhao, J.; Sturhahn, W.; Alp, E. E. // AIP Conference Proceedings;8/6/2010, Vol. 1267 Issue 1, p645 

    The article presents an abstract of the paper related to the description of heme iron dynamics with the use of X-ray vibrational spectroscopy.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics