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

Year 2018, Volume: 1 Issue: 2, 43 - 48, 30.11.2018

Abstract

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). 

References

  • 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.
Year 2018, Volume: 1 Issue: 2, 43 - 48, 30.11.2018

Abstract

References

  • 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.
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Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Articles
Authors

Ezman Karabulut

Publication Date November 30, 2018
Submission Date November 21, 2018
Acceptance Date November 28, 2018
Published in Issue Year 2018 Volume: 1 Issue: 2

Cite

APA Karabulut, E. (2018). Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method. Journal of Physical Chemistry and Functional Materials, 1(2), 43-48.
AMA Karabulut E. Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method. Journal of Physical Chemistry and Functional Materials. November 2018;1(2):43-48.
Chicago Karabulut, Ezman. “Linear Reaction of Ca Atom With HCl Molecule in the Ground Electronic State: Hartree-Fock Method”. Journal of Physical Chemistry and Functional Materials 1, no. 2 (November 2018): 43-48.
EndNote Karabulut E (November 1, 2018) Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method. Journal of Physical Chemistry and Functional Materials 1 2 43–48.
IEEE E. Karabulut, “Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method”, Journal of Physical Chemistry and Functional Materials, vol. 1, no. 2, pp. 43–48, 2018.
ISNAD Karabulut, Ezman. “Linear Reaction of Ca Atom With HCl Molecule in the Ground Electronic State: Hartree-Fock Method”. Journal of Physical Chemistry and Functional Materials 1/2 (November 2018), 43-48.
JAMA Karabulut E. Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method. Journal of Physical Chemistry and Functional Materials. 2018;1:43–48.
MLA Karabulut, Ezman. “Linear Reaction of Ca Atom With HCl Molecule in the Ground Electronic State: Hartree-Fock Method”. Journal of Physical Chemistry and Functional Materials, vol. 1, no. 2, 2018, pp. 43-48.
Vancouver Karabulut E. Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method. Journal of Physical Chemistry and Functional Materials. 2018;1(2):43-8.