Quantum scattering calculations for vibrational and rotational excitation of CO by hot hydrogen atoms

Green, Sheldon; Pan, Baiyu; Bowman, Joel M.
June 1995
Journal of Chemical Physics;6/8/1995, Vol. 102 Issue 22, p8800
Academic Journal
Collision cross sections were calculated for vibrational and rotational excitation of CO by H atoms at collisional kinetic energies from 0.7 to 1.9 eV. The BBH [J. M. Bowman, J. S. Bittman, and L. B. Harding, J. Chem. Phys. 85, 911 (1986)] potential energy surface was used and collision dynamics were treated within the quantum coupled states approximation, which is shown to be quite accurate for this system, and also using the infinite order sudden approximation for the rotational degree of freedom, which is shown to be less accurate than expected. Results are compared with experimental data and with quasiclassical trajectory values. © 1995 American Institute of Physics.


Related Articles

  • Hydrogen Atom in Quantum Mechanics and Quantization on Curved Surfaces. Chirkov, A. G.; Berdnikov, A. Ya. // Technical Physics;Apr2001, Vol. 46 Issue 4, p368 

    New quantization rules for classical systems are obtained using the Titchmarsh expansion. These rules generalize the conventional ones and are reduced to them when a transition to Cartesian coordinates exists. An equation generalizing the Schrödinger equation to arbitrary natural systems is...

  • Perturbative Approach to the Hydrogen Atom in a Strong Magnetic Field. Gani, V. A.; Kudryavtsev, A. E.; Lensky, V. A.; Weinberg, V. M. // Journal of Experimental & Theoretical Physics;Mar2003, Vol. 96 Issue 3, p402 

    We consider states of the hydrogen atom with the principal quantum number n = 3 and zero magnetic quantum number in a constant homogeneous magnetic field H. The perturbation theory series is summed using the Borel transformation and conformal mapping of the Borel variable. Convergence of the...

  • Theorem about electron energy in many-electron atoms in biological molecules. Shuvalov, V. // Doklady Biochemistry & Biophysics;Oct2010, Vol. 434 Issue 1, p232 

    The article focuses on the formulation of the solution for the problem about the electron energy in many-electron atom. It entails finding the energy of one electron En1 in hydrogen-like atom which is formulated within the framework of the quantum-mechanical variational method. The author...

  • Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea. Gatti, C.; Saunders, V. R.; Roetti, C. // Journal of Chemical Physics;12/15/1994, Vol. 101 Issue 12, p10686 

    The Quantum Theory of Atoms in Molecules, due to Bader, is applied to periodic systems. Results for molecular and crystalline urea are presented. Changes in both bond critical points and atomic properties due to changes of chemical environment are described. A rationale for the different lengths...

  • Incoherent control of locally controllable quantum systems. Daoyi Dong; Chenbin Zhang; Rabitz, Herschel; Pechen, Alexander; Tzyh-Jong Tarn // Journal of Chemical Physics;10/21/2008, Vol. 129 Issue 15, p154103 

    An incoherent control scheme for state control of locally controllable quantum systems is proposed. This scheme includes three steps: (1) amplitude amplification of the initial state by a suitable unitary transformation, (2) projective measurement of the amplified state, and (3) final...

  • High-order correction to the Trotter expansion for use in computer simulation. Li, Xiao-Ping; Broughton, Jeremy Q. // Journal of Chemical Physics;5/1/1987, Vol. 86 Issue 9, p5094 

    A convenient form of the generalized Trotter formula for path-integral simulations has been investigated for various systems and proves to be much better than the primitive. The hydrogen atom, which is pathological for the primitive algorithm, is solved by the new method but the results are not...

  • Quantum force molecular dynamics study of the reaction of O atoms with HOCO. Hua-Gen Yu; Muckerman, James T.; Francisco, Joseph S. // Journal of Chemical Physics;9/7/2007, Vol. 127 Issue 9, p094302 

    The reaction of HOCO with O atoms has been studied using a direct ab initio dynamics approach based on the scaling all correlation UCCD/D95(d,p) method. Ab initio calculations point to two possible reaction mechanisms for the O+HOCO→OH+CO2 reaction. They are a direct hydrogen abstraction...

  • Coulomb Deexcitation of Muonic Hydrogen within the Quantum Close-Coupling Method. Korenman, G. Ya.; Pomerantsev, V. N.; Popov, V. P. // JETP Letters;6/10/2005, Vol. 81 Issue 11, p543 

    The Coulomb deexcitation of muonic hydrogen in collisions with the hydrogen atom has been studied in the framework of the fully quantum-mechanical close-coupling method for the first time. The calculations of the l-averaged cross sections of the Coulomb deexcitation are performed for (�p)n...

  • Correlating basis sets for the H atom and the alkali-metal atoms from Li to Rb. Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Mar2003, Vol. 109 Issue 2, p85 

    Contracted Gaussian-type function sets are developed for correlating p, d, and f functions for a valence electron of the hydrogen atom and alkali-metal atoms from Li to Rb. A segmented contraction scheme is used for its compactness and efficiency. Contraction coefficients and exponents are...


Read the Article


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

Try another library?
Sign out of this library

Other Topics