Variational calculations of vibrational states of N2O using hyperspherical normal coordinates

Zùñiga, José; Alacid, Mercedes; Bastida, Adolfo; Requena, Alberto
October 1996
Journal of Chemical Physics;10/15/1996, Vol. 105 Issue 15, p6099
Academic Journal
Accurate variational calculations are presented for highly excited vibrational bound states of N2O using different recently proposed ab initio and empirical potential energy surfaces. All these potential surfaces are expressed as series expansions in terms of internal displacement coordinates. Transformations of them into Simons, Parr and Finlan (SPF) and Morse expansion are also considered. The vibrational state calculations are performed using a set of curvilinear hyperspherical normal coordinates derived from Radau coordinates. The vibrational energies are compared with experimental data and the quality of the potential energy surfaces used is discussed. © 1996 American Institute of Physics.


Related Articles

  • CO product distributions from the visible photodissociation of HCO. Neyer, D. W.; Kable, S. H.; Loison, J-C.; Houston, P. L.; Burak, I.; Goldfield, E. M. // Journal of Chemical Physics;12/15/1992, Vol. 97 Issue 12, p9036 

    The final state distribution of carbon monoxide produced in the photodissociation of the formyl (HCO) radical has been studied both experimentally and theoretically. Renner–Teller coupling between the excited HCO A state and the ground state leads to dissociation and yields H and CO....

  • A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations. Schwenke, David W.; Truhlar, Donald G. // Journal of Chemical Physics;4/15/1988, Vol. 88 Issue 8, p4800 

    We present new ab initio calculations of the HF–HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed...

  • Vibration–rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces. Green, Sheldon; Keller, Hans-Martin; Schinke, Reinhard; Werner, Hans-Joachim // Journal of Chemical Physics;10/1/1996, Vol. 105 Issue 13, p5416 

    Collision cross sections for rotational and vibrational excitation of CO by fast H atoms are calculated for two potential energy surfaces, the older Bowman–Bitman–Harding potential and the recently constructed surface of Werner, Keller, and Schinke. Both quantum mechanical and...

  • Theoretical studies of fast H atom collisions with NO. Colton, Mitchell C.; Schatz, George C. // Journal of Chemical Physics;10/1/1985, Vol. 83 Issue 7, p3413 

    This paper presents a detailed theoretical study of the NO vibration/rotation distributions produced in nonreactive H+NO collisions in the 1–3 eV range of relative translational energies. The collision dynamics is studied by applying the quasiclassical trajectory method to each of the...

  • Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better. Evangelista, Francesco A. // Journal of Chemical Physics;6/14/2011, Vol. 134 Issue 22, p224102 

    We report a general implementation of alternative formulations of single-reference coupled cluster theory (extended, unitary, and variational) with arbitrary-order truncation of the cluster operator. These methods are applied to compute the energy of Ne and the equilibrium properties of HF and...

  • Quenching vibrations of cesium dimers by He at low and ultralow temperatures: quantum dynamical calculations. Caruso, D.; Tacconi, M.; Yurtsever, E.; Bovino, S.; Gianturco, F. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Nov2011, Vol. 65 Issue 1/2, p167 

    This paper analyses in detail the energy redistribution from the upper vibrational levels of Cs dimers, thought to be obtained from initial recombination processes that generate excited internal states of the triplet configuration Σ. Their quenching is examined as they are made to further...

  • Highly excited vibrational states of HCN around 30 000 cm-1. Martínez, R. Z.; Lehmann, Kevin K.; Carter, Stuart // Journal of Chemical Physics;11/7/2006, Vol. 125 Issue 17, p174306 

    This article describes the analysis and interpretation of rovibrational spectra involving highly excited vibrational states in the molecule of HCN. The spectra were obtained by means of the vibrationally mediated photodissociation technique. Analysis of the spectra revealed four bands with...

  • Method for quasiclassical trajectory calculations on potential energy surfaces defined from gradients and Hessians, and model to constrain the energy in vibrational modes. Varandas, A. J. C.; Marques, J. M. C. // Journal of Chemical Physics;2/1/1994, Vol. 100 Issue 3, p1908 

    A method for calculating quasiclassical trajectories on potential energy surfaces defined using a sequence of model quadratic surfaces (QCT/GH) is suggested, and tested for atom–diatom collisions against the traditional quasiclassical trajectory approach. A simple model is also suggested...

  • Ab initio-discrete variable representation calculation of vibrational energy levels. Kauppi, Esa // Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p7986 

    A technique to calculate vibrational energy levels of a triatomic molecule without any explicit functional form for the potential energy surface (PES) is presented. The approach uses potential optimized discrete variable representation (DVR) to calculate the vibrational energy levels while ab...


Read the Article


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

Try another library?
Sign out of this library

Other Topics