Theoretical Studies on the Intermediate Complex Mechanism ofthe Energy Transfer Reaction of O(1D)+CO2(1∑g+)→O(3P)+CO2(1∑g+)

Chem. J. Chinese Universities ›› 2004, Vol. 25 ›› Issue (4): 689.

• Articles • Previous Articles Next Articles

Theoretical Studies on the Intermediate Complex Mechanism ofthe Energy Transfer Reaction of O(¹D)+CO₂(¹∑_g⁺)→O(³P)+CO₂(¹∑_g⁺)

YANG Guang-Hui¹, ZHANG Xin¹, MENG Qing-Tian¹, HAN Ke-Li¹, SUN Chia-Chong²

1. Center for Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute ofChemical Physics, Chinese Academy of Sciences, Dalian 116023, China;
2. State Key Laboratory of theoretical andComputational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2003-05-06 Online:2004-04-24 Published:2004-04-24

Abstract

Abstract: The reaction mechanism of spin-forbidden energy transfer reaction O(¹D)+CO₂(¹∑_g⁺)→O(³P)+CO₂(¹∑_g⁺) was investigated by ab initio quantum chemistry methods. The conical intersection of the two surfaces of CO₃ intermediate complex with multipl-spin electronic states was searched by using CASSCF(6,8) /6-311G^* method. The intermediate complex channel are supported by the calculations of spin-orbit coupling and transition probability.

Key words: Collision transfer energy of O(¹D) with CO₂, Portential energy surface crossing, Spin-orbital coupling, Transition probability

CLC Number:

O641

TrendMD:

YANG Guang-Hui, ZHANG Xin, MENG Qing-Tian, HAN Ke-Li, SUN Chia-Chong . Theoretical Studies on the Intermediate Complex Mechanism ofthe Energy Transfer Reaction of O(¹D)+CO₂(¹∑_g⁺)→O(³P)+CO₂(¹∑_g⁺)[J]. Chem. J. Chinese Universities, 2004, 25(4): 689.

References

[1] Matsumi Y.,Inagak i Y.,Morley G.P.et al..J.Chem.Phys.[J],1994,100:315—324 [2] Gonzales-Urena A.,Vetter R..J.Chem.Soc.,Faraday Tran s.[J],1995,91:389—398 [3] Yang R.A.,Black G.,Slanger T.G..J.Chem.Phys.[J],1968,49:4 758—4 768 [4] Zhu L.,Kreutz T.G..,Hew itt S.A.et al..J.Chem.Phys.[J],1990,93(5):3 277—3 288 [5] Froese R.D.J.,Goddard J.D..J.Phys.Chem.[J],1993,97:7 484—7 490 [6] Chemical Kinetics and Photochemical Data for Use in Strato spheric Modeling,JPL 87-41[M],Pasadena:Jet Propulsion Laboratory 1987 [7] Heidner R.F.,Husain D.,Wiesenfeld J.R..J.Chem.Soc.,Faraday Tran s.[J],1973,69:927—938 [8] Davidson J.A.,Sadow sk i C.M.,Sch iff H.I..J.Chem.Phys.[J],1976,64:57—62 [9] Yully J.C..J.Chem.Phys.[J],1975,62:1 893—1 898 [10] Baulch D.L.,Brecken ridge W.H..Tran s.Faraday Soc.[J],1966,62:2 768—2 773 [11] Preston K.F.,Cretano ric R.J..J.Chem.Phys.[J],1966,45:2 888_2 893 [12] Weissberger E.,Brecken ridge W.H.,Taube H..J.Chem.Phys.[J],1967,47:1 764—1 770 [13] Moll N.G.,Clutter D.R.,Thomp son W.E..J.Chem,Phys.[J],1966,45:4 469—4 481 [14] Castro M.A.,Canuto S.,Sim as A.M..Chem.Phys.Lett.[J],1991,177:98—102 [15] Langhoff S.R.,Kern C.W..Modern Theo retical Chem istry,Vo .l3[M],New Yourk:Plenum Press,1977 [16] Bethe H.A.,Salpeter E.E..Quan tun Mechan ics of One- and Two- Eletron atom s[M],Berlin:Sp ringer-Verlag,1957 [17] Know les P.J.,Werner H-J..Mo lp ro 2001[CP],Birm ingham:Birmingham University,2001 [18] Landau L.D..Phys.Sou.Un ion.[J],1932,2:46—57 [19] Zener C..Proc.R.Soc.London.Ser.A[J],1932,137:696—704 [20] Stine J.R.,Muckerm an J.T..J.Chem.Phys.[J],1976,10:3 975—3 984 [21] Hum bel S.,Sieber S.,Mo rokum a K..J.Chem.Phys.[J],1996,105:1 959—1 967 [22] Maseras F.,Morokum a K..J.Comp.Chem.[J],1995,16:1 170—1 179 [23] Matsubara T.,Sieber S.,Mo rokum a K..In t.Journal of Quantum Chemistry[J],1996,60:1 101—1 109

Theoretical Studies on the Intermediate Complex Mechanism ofthe Energy Transfer Reaction of O(¹D)+CO₂(¹∑_g⁺)→O(³P)+CO₂(¹∑_g⁺)

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 2

Recommended Articles

Metrics

Comments

[1]	YANG Ben-Hui, DING Shi-Liang, HAN Ke-Li . Application of Dynamical Lie Algebraic Method Combining Intermediate Picture to Energy Transfer in A+BC Collinear Collision [J]. Chem. J. Chinese Universities, 2000, 21(5): 776.
[2]	LI Xiang-yuan, HE Fu-cheng. Nonadiabatic Interactions in [2+4] Photocycloadditions [J]. Chem. J. Chinese Universities, 1992, 13(6): 834.