Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

被引：21

作者：

Harding, Lawrence B. ^{[1
]}

Klippenstein, Stephen J. ^{[1
]}

Lischka, Hans ^{[1
,2
]}

Shepard, Ron ^{[1
]}

机构：

[1] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

[2] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2013年 / 133卷 / 02期

基金：

美国国家科学基金会;

关键词：

MRCI; Internal contraction; H + O-2; PRESSURE RATE CONSTANTS; ADDITION-REACTIONS; BASIS-SETS; DEPENDENCE; TEMPERATURE; AR;

D O I：

10.1007/s00214-013-1429-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction H(S-2) + O-2 ((3)Sigma(-)(g)) -> HO2((2)A ''). It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.

引用

页码：1 / 7

页数：7

共 29 条

[1] Experimental study and modeling of the reaction H+O2+M → HO2+M (M = Ar, N2, H2O) at elevated pressures and temperatures between 1050 and 1250 K [J].

Bates, RW ;

Golden, DM ;

Hanson, RK ;

Bowman, CT .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (12) :2337-2342

[2] Comprehensive H2/O2 kinetic model for high-pressure combustion [J].

Burke, Michael P. ;

Chaos, Marcos ;

Ju, Yiguang ;

Dryer, Frederick L. ;

Klippenstein, Stephen J. .

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2012, 44 (07) :444-474

[3] Assessment of kinetic modeling for lean H2/CH4/O2/diluent flames at high pressures [J].

Burke, Michael P. ;

Dryer, Frederick L. ;

Ju, Yiguang .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2011, 33 :905-912

[4] Negative pressure dependence of mass burning rates of H2/CO/O2/diluent flames at low flame temperatures [J].

Burke, Michael P. ;

Chaos, Marcos ;

Dryer, Frederick L. ;

Ju, Yiguang .

COMBUSTION AND FLAME, 2010, 157 (04) :618-631

[5] THEORY OF THERMAL UNIMOLECULAR REACTIONS AT HIGH-PRESSURES .2. ANALYSIS OF EXPERIMENTAL RESULTS [J].

COBOS, CJ ;

TROE, J .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (03) :1010-1015

[6] HIGH-PRESSURE FALLOFF CURVES AND SPECIFIC RATE CONSTANTS FOR THE REACTIONS H + O2 REVERSIBLE HO2 REVERSIBLE HO + O [J].

COBOS, CJ ;

HIPPLER, H ;

TROE, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (02) :342-349

[7] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[8] Transition state theory for multichannel addition reactions: Multifaceted dividing surfaces [J].

Georgievskii, Y ;

Klippenstein, SJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (46) :9776-9781

[9] Pressure dependence of the reaction H+O2 (+Ar) → HO2 (+Ar) in the range 1-900 bar and 300-700 K [J].

Hahn, J ;

Krasnoperov, L ;

Luther, K ;

Troe, J .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (09) :1997-1999

[10] Classical trajectory calculations of the high pressure limiting rate constants and of specific rate constants for the reaction H+O2→HO2:: dynamic isotope effects between tritium plus O2 and muonium plus O2 [J].

Harding, LB ;

Troe, J ;

Ushakov, VG .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (04) :631-642

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