How to cite this paper
Babyuk, D., Korchowiec, J & Motovylin, Y. (2016). Ab initio calculations of F-H-Br system with linear geometry.Current Chemistry Letters, 5(1), 1-6.
Refrences
1. Tanaka T., Takayanagi T. (2010) Quantum reactive scattering calculations of H + F2 and Mu + F2 reactions on a new ab initio potential energy surface. Chem. Phys. Lett., 496 (4-6) 248-253.
2. Bittererov? M., Biskupi? S., Lischka H., Jakubetz W. (2000) The barrier topography of the H + F2 potential energy surface. Phys. Chem. Chem. Phys., 2 (4) 513-521.
3. Deskevich M. P., Hayes M. Y., Takahashi K., Skodje R. T., and Nesbitt D.J. (2006) Multireference configuration interaction calculations for the F(2P)+HCl?HF+Cl(2P) reaction: A correlation scaled ground state (1 2A & apos; ) potential energy surface. J. Chem. Phys., 124 (22) 224303.
4. Maierle C. S., Schatz G. S., Gordon M. S., McCabec P., and Connor J. N. L. (1997) Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P) + HCl?ClH+ Cl(2P) reaction. J. Chem. Soc. Faraday Trans., 93 (5) 709-720.
5. Schatz G.S., Hankel M., Whiteley T. W. J., and Connor J. N. L. (2003) Influence of spin-orbit effects on chemical reactions: Quantum scattering studies for the Cl(2P) + HCl?ClH + Cl(2P) reaction using coupled ab initio potential energy surfaces. J. Phys. Chem. A, 107 (37) 7278-7289.
6. Whiteley T. W. J., Dobbyn A.J., Connor J. N. L., and Schatz G. C. (2000) Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+ HCl?ClH+ Cl(2P) reaction. Phys. Chem. Chem. Phys., 2 (4) 549-556.
7. Dobbyn A.J., Connor J. N. L., Besley N.A., Knowles P. J., and Schatz G. C. (1999) Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl?ClH + Cl(2P). Phys. Chem. Chem. Phys., 1 (6) 957-966.
8. Takayanagi T. (2007) Theoretical study of the H + Br2 and Mu + Br2 reactions: A new ab initio potential energy surface and quantum dynamics calculations. Chem. Phys., 334 (1-3) 109–116.
9. Kornweitz H, and Persky A (2004) Quasiclassical Trajectory Calculations for the Reactions F + HCl, F + HBr, and F + HI. J. Phys. Chem. A, 108 (1) 140-145.
10. Duan Z.X., Qi Y., and Lu Y.C. (2008) Theoretical study of the stereodynamics for the reaction F+HBr. Mol. Phys. 106 (24) 2725–2731.
11. Werner H.-J., Knowles P. J., Knizia G., Manby F. R., Schütz M., and others MOLPRO, version 2012.1, a package of ab initio programs.
12. Deskeich M. P., Nesbitt D. J., Werner H.-J. (2004) Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F + H2O?HF + OH reaction paths. J. Chem. Phys., 120 (16) 7281-7289.
13. Werner H.-J., and Knowles P.J. (1988) An efficient internally contracted multiconfiguration–reference configuration interaction method. J. Chem. Phys., 89 (9) 5803-5812.
14. Shiozaki T., Knizia G., Werner H.-J. (2011) Explicitly correlated multireference configuration interaction: MRCI-F12. J. Chem. Phys., 134 (3) 034113.
15. de Oliveira-Filho A. G. S., Ornellas F. R., and Peterson K. A. (2012) Accurate ab initio potential energy surfaces for the 3A & quot; and 3A & apos; electronic states of the O(3P)+HBr system. J. Chem Phys. 136 (17) 174316.
16. Babyuk D.P., Nechiporuk V. V. (2012) Study of the total reactive dynamics of the H + DCl reaction within the framework of the quantum approach. Russian J. Phys. Chem. B, 6 (1) 1-4.
2. Bittererov? M., Biskupi? S., Lischka H., Jakubetz W. (2000) The barrier topography of the H + F2 potential energy surface. Phys. Chem. Chem. Phys., 2 (4) 513-521.
3. Deskevich M. P., Hayes M. Y., Takahashi K., Skodje R. T., and Nesbitt D.J. (2006) Multireference configuration interaction calculations for the F(2P)+HCl?HF+Cl(2P) reaction: A correlation scaled ground state (1 2A & apos; ) potential energy surface. J. Chem. Phys., 124 (22) 224303.
4. Maierle C. S., Schatz G. S., Gordon M. S., McCabec P., and Connor J. N. L. (1997) Coupled potential-energy surfaces and quantum reactive scattering for the Cl(2P) + HCl?ClH+ Cl(2P) reaction. J. Chem. Soc. Faraday Trans., 93 (5) 709-720.
5. Schatz G.S., Hankel M., Whiteley T. W. J., and Connor J. N. L. (2003) Influence of spin-orbit effects on chemical reactions: Quantum scattering studies for the Cl(2P) + HCl?ClH + Cl(2P) reaction using coupled ab initio potential energy surfaces. J. Phys. Chem. A, 107 (37) 7278-7289.
6. Whiteley T. W. J., Dobbyn A.J., Connor J. N. L., and Schatz G. C. (2000) Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+ HCl?ClH+ Cl(2P) reaction. Phys. Chem. Chem. Phys., 2 (4) 549-556.
7. Dobbyn A.J., Connor J. N. L., Besley N.A., Knowles P. J., and Schatz G. C. (1999) Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl?ClH + Cl(2P). Phys. Chem. Chem. Phys., 1 (6) 957-966.
8. Takayanagi T. (2007) Theoretical study of the H + Br2 and Mu + Br2 reactions: A new ab initio potential energy surface and quantum dynamics calculations. Chem. Phys., 334 (1-3) 109–116.
9. Kornweitz H, and Persky A (2004) Quasiclassical Trajectory Calculations for the Reactions F + HCl, F + HBr, and F + HI. J. Phys. Chem. A, 108 (1) 140-145.
10. Duan Z.X., Qi Y., and Lu Y.C. (2008) Theoretical study of the stereodynamics for the reaction F+HBr. Mol. Phys. 106 (24) 2725–2731.
11. Werner H.-J., Knowles P. J., Knizia G., Manby F. R., Schütz M., and others MOLPRO, version 2012.1, a package of ab initio programs.
12. Deskeich M. P., Nesbitt D. J., Werner H.-J. (2004) Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F + H2O?HF + OH reaction paths. J. Chem. Phys., 120 (16) 7281-7289.
13. Werner H.-J., and Knowles P.J. (1988) An efficient internally contracted multiconfiguration–reference configuration interaction method. J. Chem. Phys., 89 (9) 5803-5812.
14. Shiozaki T., Knizia G., Werner H.-J. (2011) Explicitly correlated multireference configuration interaction: MRCI-F12. J. Chem. Phys., 134 (3) 034113.
15. de Oliveira-Filho A. G. S., Ornellas F. R., and Peterson K. A. (2012) Accurate ab initio potential energy surfaces for the 3A & quot; and 3A & apos; electronic states of the O(3P)+HBr system. J. Chem Phys. 136 (17) 174316.
16. Babyuk D.P., Nechiporuk V. V. (2012) Study of the total reactive dynamics of the H + DCl reaction within the framework of the quantum approach. Russian J. Phys. Chem. B, 6 (1) 1-4.