Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method

The interaction of the Ca atom with HCl molecule in the ground electronic state is a very difficult reaction. Creating the halide of unstable HCl and then separating the H atom can take place with highly effective external energy. Therefore, the reaction takes place with a threshold energy of about 0.5 eV. To be able to understand this situation in more detail, the reaction was worked on 6-311G (3df, 3pd) basis set with Hartree-Fock Method in Gaussian09. Hartree-Fock Theory is a theory widely used for atom, molecule and nuclear studies. In this study, only electrons interacting with the static nucleus are related to Coulombic Hamiltonian. In this reaction, which is a long time reaction, H atom decomposition were examined by means of infrared oscillations, dipole moment (representing electronic charge distributions) and oscillation frequencies (acting infrared oscillations-only stretching modes).

Keywords:

Infrared, Long term interaction, Hartree-Fock,

PDF

___

1- Arthur G. Suits, Yuan T. Lee, Reactive Scattering, Atomic Molecular and Optical Physics Reference Book, Lawrence Berkeley National Laboratory, University of California, 19962- Arthur G. Suits, Hongtao Hou, Floyd Davis, Yuan T. Lee, and Jean Michel Mestdagh, Reaction Geometry from orbital Aligment Dependence of Ion Pair Production in Crossedbeam Ba (1P1)-Br2 Reactions, The Journal of Chemical Physics 95, 8178, 1991.3- Charles T. Rettner and Richard N. Zare, Effect of Atomic Reagent Approach Geometry on Electronic State Branching: The Ca (1P1) + HCl Reaction, J. Chem. Phys. 75 (7), 1981, 3636-36374- Charles T. Rettner and Richard N. Zare, Effect of Atomic Reagent Approach Geometry on Reactivity: Reactions of Aligned Ca (1P1) with HCl, Cl2, and CCl4, J. Chem. Phys. 77(5), 1982.5- J. P.Visticot, B. Soep, and C. J. Whitham, Reactivity of the Ca/HCl van der Waals Complex, The Journal of Physical Chemistry, Vol. 92, No.16, 1988, 4574-4576.6- M. Garay, M. Menendez, E. Verdasco, J. Castano, and A. Gonzalez Urena, Product Polarization in the Ca(1D2) +HCl  CaCl(B) +H Reaction, The Journal of Physical Chemistry, Vol 97, No. 22, 1993, 5836-5838.7- M. de Castro Vitores, R. Candori, F. Pirani, V. Aquilanti, M. Menendez, M. Garay, and A. Gonzalez Urena, Translational Energy Effects in the Excited Ca(1D2)+HCl  CaCl(A) + H Reaction. Experiments and a Harpooning Mechanism, The journal of Physical Chemistry, Vol. 100, No. 19, 1996, 7997-8002.8- Anthony J. H. M. Meijer, Gerrit C. Groenenboom, and Ad van der Avoird, Entrance Channel Effects in the Reaction of Aligned Ca(1P) with HCl, The Journal of Physical Chemistry A, Vol. 101, No. 41, 1997, 7558-7566.9- Elliott H. Lieb and Barry Simon, The Hartree-Fock Theory for Coulomb Systems, Communications in Mathematical Physics, 53, 185-194 (1977).10- J. C. Slater, A Simplification of the Hartree-Fock Method, Physical Review, 81, 3 1951.11- M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li,H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision A.1, Gaussian Inc., Wallingford CT, 2009.12- GaussView, Version 5., Ray Dennington, Todd Keith and John Milam, Semichem Inc., Shawnee Mission KS, 2009.