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Benchmark calculations of the complete configuration-interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the reaction
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10.1063/1.1917838
/content/aip/journal/jcp/122/22/10.1063/1.1917838
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/22/10.1063/1.1917838
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Tables

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Table I.

Basis-set convergence of the BODC (in ) at the FCI level for at , and for the H atom.

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Table II.

Mean unsigned deviations (MUDs) and maximum deviations (in ) for various basis sets between FCI BODC calculations of and 51 accurate values of Wolniewicz (Ref. 14) with , and between FCI BODC calculations of and the 69 accurate values of Cencek et al. (Ref. 16).

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Table III.

The convergence of the FCI BODC (in ) with respect to for various basis sets, and values extrapolated to the CCI limit. These can be compared to the accurate value of Cencek and Kutzelnigg (Ref. 15) of .

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Table IV.

Optimized geometries and BODC energies for various isotopomers of . The Born–Oppenheimer energies are obtained using the CCI PES (Ref. 3) rather than from direct ab initio calculations, and the diagonal correction is calculated at the FCI/aug-cc-pV5Z//FCI/aug-cc-pVTZ level. See the text.

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Table V.

The BODC ( in ) at the saddle point of collinear with .

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Table VI.

The barrier height correction due to the BODC (in ) for . The saddle-point geometry is taken to be , and the reactant geometry is taken to be . These values do not include the change in BO energy of the reactants due to the change in the optimized value of , which would lower all values by .

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Table VII.

Born–Oppenheimer energy calculations at the saddle point of collinear with .

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Table VIII.

Optimized geometries , BODC , harmonic frequncies at the saddle points, and the changes in the barrier heights due to the diagonal correction for various isotopomers of . The BODC is calculated at the MRCI(11)/aug-cc-pV5Z//MRCI(3)/aug-cc-pVTZ level, while BO energies are obtained from the CCI PES. (Ref. 3). See the text for additional details.

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/content/aip/journal/jcp/122/22/10.1063/1.1917838
2005-06-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Benchmark calculations of the complete configuration-interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/22/10.1063/1.1917838
10.1063/1.1917838
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