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Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis
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10.1063/1.3397068
/content/aip/journal/jcp/132/15/10.1063/1.3397068
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3397068

Figures

Image of FIG. 1.
FIG. 1.

Typical potential energy (top), reaction force (middle), and reaction force constant (bottom) curves for a bond dissociation. is the equilibrium bond length of the bond being broken and is the position of the force minimum.

Image of FIG. 2.
FIG. 2.

Typical potential energy (top), reaction force (middle), and reaction force constant (bottom) profiles for a one-step process . and are the force minimum and maximum, respectively, which define the transition region for the reaction. marks the position of the transition state.

Tables

Generic image for table
Table I.

CCSD(T) and B3PW91 computed properties of some diatomic molecules. Energies are in kcal/mol.

Generic image for table
Table II.

CCSD(T) and B3PW91 computed properties of some polyatomic molecules. The bond being broken is indicated. Energies are in kcal/mol.

Generic image for table
Table III.

Properties of indicated single bonds in polyatomic molecules, computed at the level. Energies are in kcal/mol, frequencies in .

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/content/aip/journal/jcp/132/15/10.1063/1.3397068
2010-04-20
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3397068
10.1063/1.3397068
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