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An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

Identifieur interne : 004349 ( PascalFrancis/Curation ); précédent : 004348; suivant : 004350

An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

Auteurs : Gabor Czako [États-Unis] ; Joel M. Bowman [États-Unis]

Source :

RBID : Pascal:11-0291033

Descripteurs français

English descriptors

Abstract

We report an analytical ab initio three degrees of freedom (3D) spin-orbit-correction surface for the entrance channel of the F + methane reaction obtained by fitting the differences between the spin-orbit (SO) and non-relativistic electronic ground state energies computed at the MRCI + Q/aug-cc-pVTZ level of theory. The 3D model surface is given in terms of the distance, R(C-F), and relative orientation, Euler angles φ and θ, of the reactants treating CH4 as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm-1. The 12D quasiclassical trajectory calculations for the F + CH4 and F + CHD3 reactions show that the SO effects decrease the cross sections by a factor of 2-4 at low collision energies and the effects are less significant as the collision energy increases. The inclusion of the SO correction in the PES does not change the product state distributions.
pA  
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A03   1    @0 PCCP, Phys. chem. chem. phys. : (Print)
A05       @2 13
A06       @2 18
A08 01  1  ENG  @1 An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
A09 01  1  ENG  @1 Molecular Collision Dynamics
A11 01  1    @1 CZAKO (Gabor)
A11 02  1    @1 BOWMAN (Joel M.)
A12 01  1    @1 CASAVECCHIA (Piergiorgio) @9 ed.
A12 02  1    @1 BROUARD (Mark) @9 ed.
A12 03  1    @1 COSTES (Michel) @9 ed.
A12 04  1    @1 NESBITT (David) @9 ed.
A12 05  1    @1 BIESKE (Evan) @9 ed.
A12 06  1    @1 KABLE (Scott) @9 ed.
A14 01      @1 Cherry L. Emerson Center for Scientific Contputation and Department of Chemistry, Emory University @2 Atlanta, GA 30322 @3 USA @Z 1 aut. @Z 2 aut.
A15 01      @1 Università degli Studi di Perugia, Dipartimento di Chimica, via Elce dio Sotto, 8 @2 06123 Perugia @3 ITA @Z 1 aut.
A15 02      @1 Oxford University, Department of Chemistry, The Physical and Theoretical Chemistry Laboratory, South Parks Road @2 Oxford, OX1 3QZ @3 GBR @Z 2 aut.
A15 03      @1 Université Bordeaux 1/CNRS UMR 5255, Institut des Sciences Moléculaires @2 33405 Talence @3 FRA @Z 3 aut.
A15 04      @1 JILA/NIST, Department of Chemistry and Biochemistry, University of Colorado, @2 Boulder, CO, 80309 @3 USA @Z 4 aut.
A15 05      @1 University of Melbourne, School of Chemistry @3 AUS @Z 5 aut.
A15 06      @1 University of Sydney, School of Chemistry @3 AUS @Z 6 aut.
A20       @1 8306-8312
A21       @1 2011
A23 01      @0 ENG
A43 01      @1 INIST @2 26801 @5 354000191573960250
A44       @0 0000 @1 © 2011 INIST-CNRS. All rights reserved.
A45       @0 27 ref.
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A60       @1 P @3 PR
A61       @0 A
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C01 01    ENG  @0 We report an analytical ab initio three degrees of freedom (3D) spin-orbit-correction surface for the entrance channel of the F + methane reaction obtained by fitting the differences between the spin-orbit (SO) and non-relativistic electronic ground state energies computed at the MRCI + Q/aug-cc-pVTZ level of theory. The 3D model surface is given in terms of the distance, R(C-F), and relative orientation, Euler angles φ and θ, of the reactants treating CH4 as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm-1. The 12D quasiclassical trajectory calculations for the F + CH4 and F + CHD3 reactions show that the SO effects decrease the cross sections by a factor of 2-4 at low collision energies and the effects are less significant as the collision energy increases. The inclusion of the SO correction in the PES does not change the product state distributions.
C02 01  X    @0 001C01
C03 01  3  FRE  @0 Calcul ab initio @5 01
C03 01  3  ENG  @0 Ab initio calculations @5 01
C03 02  X  FRE  @0 Spin @5 02
C03 02  X  ENG  @0 Spin @5 02
C03 02  X  SPA  @0 Spin @5 02
C03 03  3  FRE  @0 Surface énergie potentielle @5 03
C03 03  3  ENG  @0 Potential energy surfaces @5 03
C03 04  X  FRE  @0 Dynamique @5 04
C03 04  X  ENG  @0 Dynamics @5 04
C03 04  X  SPA  @0 Dinámica @5 04
C03 05  X  FRE  @0 Méthane @2 NK @2 FX @5 05
C03 05  X  ENG  @0 Methane @2 NK @2 FX @5 05
C03 05  X  SPA  @0 Metano @2 NK @2 FX @5 05
C03 06  X  FRE  @0 Etude théorique @5 06
C03 06  X  ENG  @0 Theoretical study @5 06
C03 06  X  SPA  @0 Estudio teórico @5 06
C03 07  X  FRE  @0 Etat fondamental @5 07
C03 07  X  ENG  @0 Ground state @5 07
C03 07  X  SPA  @0 Estado fundamental @5 07
C03 08  X  FRE  @0 Energie collision @5 08
C03 08  X  ENG  @0 Collision energy @5 08
C03 08  X  SPA  @0 Energía colisión @5 08
C03 09  X  FRE  @0 Théorie @5 09
C03 09  X  ENG  @0 Theory @5 09
C03 09  X  SPA  @0 Teoría @5 09
C03 10  X  FRE  @0 Modèle @5 10
C03 10  X  ENG  @0 Models @5 10
C03 10  X  SPA  @0 Modelo @5 10
C03 11  X  FRE  @0 Orientation @5 11
C03 11  X  ENG  @0 Orientation @5 11
C03 11  X  SPA  @0 Orientación @5 11
C03 12  X  FRE  @0 Trajectoire @5 12
C03 12  X  ENG  @0 Trajectory @5 12
C03 12  X  SPA  @0 Trayectoria @5 12
C03 13  X  FRE  @0 Section efficace @5 13
C03 13  X  ENG  @0 Cross section (collision) @5 13
C03 13  X  SPA  @0 Sección eficaz @5 13
C03 14  X  FRE  @0 Inclusion @5 14
C03 14  X  ENG  @0 Inclusion @5 14
C03 14  X  SPA  @0 Inclusión @5 14
C03 15  X  FRE  @0 Distribution @5 15
C03 15  X  ENG  @0 Distribution @5 15
C03 15  X  SPA  @0 Distribución @5 15
C03 16  X  FRE  @0 3115A @4 INC @5 32
N21       @1 192
N44 01      @1 OTO
N82       @1 OTO

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<div type="abstract" xml:lang="en">We report an analytical ab initio three degrees of freedom (3D) spin-orbit-correction surface for the entrance channel of the F + methane reaction obtained by fitting the differences between the spin-orbit (SO) and non-relativistic electronic ground state energies computed at the MRCI + Q/aug-cc-pVTZ level of theory. The 3D model surface is given in terms of the distance, R(C-F), and relative orientation, Euler angles φ and θ, of the reactants treating CH
<sub>4</sub>
as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm
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<sub>4</sub>
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<sub>3</sub>
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<sub>4</sub>
as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm
<sup>-1</sup>
. The 12D quasiclassical trajectory calculations for the F + CH
<sub>4</sub>
and F + CHD
<sub>3</sub>
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<fC03 i1="09" i2="X" l="SPA">
<s0>Teoría</s0>
<s5>09</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE">
<s0>Modèle</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG">
<s0>Models</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA">
<s0>Modelo</s0>
<s5>10</s5>
</fC03>
<fC03 i1="11" i2="X" l="FRE">
<s0>Orientation</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG">
<s0>Orientation</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="SPA">
<s0>Orientación</s0>
<s5>11</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE">
<s0>Trajectoire</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG">
<s0>Trajectory</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA">
<s0>Trayectoria</s0>
<s5>12</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE">
<s0>Section efficace</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG">
<s0>Cross section (collision)</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA">
<s0>Sección eficaz</s0>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE">
<s0>Inclusion</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG">
<s0>Inclusion</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA">
<s0>Inclusión</s0>
<s5>14</s5>
</fC03>
<fC03 i1="15" i2="X" l="FRE">
<s0>Distribution</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="ENG">
<s0>Distribution</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="SPA">
<s0>Distribución</s0>
<s5>15</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE">
<s0>3115A</s0>
<s4>INC</s4>
<s5>32</s5>
</fC03>
<fN21>
<s1>192</s1>
</fN21>
<fN44 i1="01">
<s1>OTO</s1>
</fN44>
<fN82>
<s1>OTO</s1>
</fN82>
</pA>
</standard>
</inist>
</record>

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   |texte=   An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
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