Abstract
Feshbach resonances are not restricted to small reactive systems such as F + H2 and I + HI but can be found in many reactive systems. In this paper, the concept of the partial potential energy surface (PPES) is introduced. It is shown that the dynamic “Lake Eyring” explains very well the existence of reactive resonances in elementary chemical reactions. In particular, the PPESs of the Cl + CH3CH2Br and Cl + CH3CH2CH2Br systems, including the minimum energy path and the vibrational potential energy curves, were constructed using quantum chemistry methods. Based on the constructed PPESs, the scattering resonance states of these reactions could be examined and the resonance state lifetimes were estimated.
Keywords
References
1.
Fernández-Alonso F.
, and
Zare R. N.
(2002 ) Annu. Rev. Phys. Chem. , 53 , 67 –99 .
2.
Zare R. N.
(2006 ) Science , 311 , 1383 –1385 .
3.
Yu A.
, and
Yang Z.
(2015 ) Orient. J. Chem. , 31 , 885 –889 .
4.
Chao S. D.
, and
Skodje R. T.
(2002 ) Theor. Chem. Acc. , 108 , 273 –285 .
5.
Takahashi K.
,
Hayes M. Y.
, and
Skodje R. T.
(2013 ) J. Chem. Phys. , 138 , 024309 . https://doi.org/10.1063/1.4774057
6.
Yang T.
,
Chen J.
,
Huang L.
,
Wang T.
,
Xiao C.
,
Sun Z.
,
Dai D.
,
Yang X.
, and
Zhang D. H.
(2015 ) Science , 347 , 60 –63 .
7.
Neumark D. M.
(2005 ) Phys. Chem. Chem. Phys. , 7 , 433 –442 .
8.
Liu Z.
,
Gómez H.
, and
Neumark D. M.
(2001 ) Faraday Discuss. , 118 , 221 –232 .
9.
Wang H.
,
Lu X.
,
Sun X.
,
Cai Z.
, and
Feng D.
(2007 ) Chem. Phys. Lett. , 443 , 369 –373 .
10.
Chatfield D. C.
,
Friedman R. S.
,
Truhlar D. G.
,
Garrett B. C.
, and
Schwenke D. W.
(1991 ) J. Am. Chem. Soc. , 113 , 486 –494 .
11.
Wei L.
,
Jasper A. W.
, and
Truhlar D. G.
(2003 ) J. Phys. Chem. A , 107 , 7236 –7247 .
12.
Yu A.-y.
, and
Zhang H.-x.
(2014 ) Mol. Phys. , 112 , 963 –971 .
13.
Yu A. Y.
,
Hu Q. M.
, and
Yang R.
(2016 ) Kinet. Catal. , 57 , 145 –153 .
14.
Baraban J. H.
,
Changala P. B.
,
Mellau G. Ch.
,
Stanton J. F.
,
Merer A. J.
, and
Field R. W.
(2015 ) Science , 350 , 1338 –1342 .
15.
Sarzyński D.
,
Gola A. A.
,
Dry A.
,
Brudnik K.
, and
Jodkowski J. T.
(2011 ) Chem. Phys. Lett. , 509 , 114 –118 .
16.
Yu A.-y.
(2013 ) Can. J. Chem. , 91 , 1123 –1129 .
17.
Yu A.-y.
, and
Zhang H.-x.
(2013 ) Comput. Theor. Chem. , 1019 , 101 –107 .
18.
Yu A.
(2014 ) J. Iran. Chem. Soc. , 11 , 593 –598 .
19.
Gonzalez C.
, and
Schlegel H. B.
(1989 ) J. Chem. Phys. , 90 , 2154 –2161 .
20.
Fukui K.
(1981 ) Int. J. Quantum. Chem. , 20 (S15 ), 633 –642 .
21.
Yu A.-y.
, and
Zhang H.-x.
(2013 ) J. Mol. Model. , 19 , 4503 –4510 .
22.
Yu A.-y.
(2014 ) Struct. Chem. , 25 , 607 –615 .
23.
Hirschfelder J.
,
Eyring H.
, and
Topley B.
(1936 ) J. Chem. Phys. , 4 , 170 –177 .
24.
Garcia-Vela A.
(2014 ) RSC Adv. , 4 , 52174 –52180 .