Stereodynamics Study of Li+HF→LiF+H Reactions on X 2 A' Potential Energy Surface at Collision Energies below 5.00 kcal/mol
LI Hong-Zheng, LIU Xin-Guo** , TAN Rui-Shan, HU Mei
School of Physics and Electronics, Shandong Normal University, Jinan 250014
Abstract ：The product rotational polarizations of reaction Li+HF→LiF+H at different collision energies, as well as at the different vibrational states and rotational states, are calculated by using the quasi-classical trajectory method based on a new potential energy surface constructed by Aguado et al . [J. Chem. Phys. 119 (2003) 10088 ]. We investigate the alignment and the orientation of the product molecule by calculating the P (θr ,φr ) distributions describing polar angle distribution, the P (θr ) distributions describing the k j ' correlation and the P (φr ) distributions describing the k k 'j '
收稿日期: 2015-04-23
出版日期: 2015-09-02
:
31.15.ap
(Polarizabilities and other atomic and molecular properties)
31.15.at
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
34.50.Lf
(Chemical reactions)
[1] Baer M, Last I and Loesch H J 1994 J. Chem. Phys. 101 9648 1955 J. Chem. Phys. 23 1711 Adv. Chem. Phys. 10 3192000 J. Chem. Phys. 113 9897 2000 Rep. Prog. Phys. 63 355 2004 Phys. Chem. Chem. Phys. 6 2198 1993 J. Chem. Phys. 99 9598 1980 J. Chem. Phys. 73 2833 2001 Phys. Chem. Chem. Phys. 3 3633 2011 J. Chem. Phys. 135 204306 Chem. Phys. 201 1071201997 J. Chem. Phys. 106 1013 J. Chem. Phys. 116 192003 J. Chem. Phys. 119 10088 2005 J. Chem. Phys. 122 234310 2011 Chin. Phys. Lett. 28 023101 2011 Chin. Phys. Lett. 28 083102 2012 Chin. Phys. B 21 013401 2012 Chin. Phys. Lett. 29 123101 Acta Phys. Sin. 62 073105 (in Chinese)1996 J. Chem. Phys. 105 4964 2009 J. Phys. Chem. A 113 4192 2007 Chem. Phys. 337 93 2012 Sci. Chin. Phys. Mech. Astron. 55 436 2010 J. Mol. Struct.: THEOCHEM 942 93 2001 J. Chem. Phys. 114 8880 1996 Mol. Phys. 89 403 2015 Phys. Chem. Chem. Phys. 17 11732 2013 J. Chem. Phys. 139 154305 2012 J. Chem. Phys. 136 194705 1998 J. Chem. Phys. 109 5446 2002 Chem. Phys. Lett. 357 483 2003 J. Chem. Phys. 118 4463 1996 J. Chem. Phys. 105 8699 2006 Int. Rev. Phys. Chem. 25 201 Chin. J. Chem. Phys. 2 3231994 Chem. Phys. Lett. 220 281
[1]
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[2]
.
[3]
.
[4]
.
[5]
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[6]
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[7]
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2015, Vol. 32 
