Polar representation of the (relaxed) potential energy function: The reaction plane and the cone of reaction

I. Schechter; R. D. Levine; R. B. Bernstein

doi:10.1021/j100305a018

Polar representation of the (relaxed) potential energy function: The reaction plane and the cone of reaction

I. Schechter, R. D. Levine^*, R. B. Bernstein

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

For dynamical stereochemistry it is useful to examine the reaction path for different approach angles. We discuss the simplest representation of such input - that of the energy relief on the "reaction plane". At every distance of the attacking atom to the center of mass of the diatomic molecule and every angle of approach, it provides the minimal potential energy of the three-atom system. A plane at a given total energy E partitions the region around the molecule into cone(s) of acceptance where reaction (in classical mechanics) is possible and complementary region(s) representing the cone(s) of nonreaction. Examples illustrating different aspects of chemical behavior are provided by using potential energy functions of good quality. The systems considered include O(³P) + HCl, H + O₂, Li + HF, and H + Cl₂. The limitations of the representation are noted and possible refinements are indicated.

Original language	English
Pages (from-to)	5466-5471
Number of pages	6
Journal	Journal of Physical Chemistry
Volume	91
Issue number	21
DOIs	https://doi.org/10.1021/j100305a018
State	Published - 1987
Externally published	Yes

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title = "Polar representation of the (relaxed) potential energy function: The reaction plane and the cone of reaction",

abstract = "For dynamical stereochemistry it is useful to examine the reaction path for different approach angles. We discuss the simplest representation of such input - that of the energy relief on the {"}reaction plane{"}. At every distance of the attacking atom to the center of mass of the diatomic molecule and every angle of approach, it provides the minimal potential energy of the three-atom system. A plane at a given total energy E partitions the region around the molecule into cone(s) of acceptance where reaction (in classical mechanics) is possible and complementary region(s) representing the cone(s) of nonreaction. Examples illustrating different aspects of chemical behavior are provided by using potential energy functions of good quality. The systems considered include O(3P) + HCl, H + O2, Li + HF, and H + Cl2. The limitations of the representation are noted and possible refinements are indicated.",

author = "I. Schechter and Levine, {R. D.} and Bernstein, {R. B.}",

year = "1987",

doi = "10.1021/j100305a018",

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journal = "Journal of Physical Chemistry",

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T1 - Polar representation of the (relaxed) potential energy function

T2 - The reaction plane and the cone of reaction

AU - Schechter, I.

AU - Levine, R. D.

AU - Bernstein, R. B.

PY - 1987

Y1 - 1987

N2 - For dynamical stereochemistry it is useful to examine the reaction path for different approach angles. We discuss the simplest representation of such input - that of the energy relief on the "reaction plane". At every distance of the attacking atom to the center of mass of the diatomic molecule and every angle of approach, it provides the minimal potential energy of the three-atom system. A plane at a given total energy E partitions the region around the molecule into cone(s) of acceptance where reaction (in classical mechanics) is possible and complementary region(s) representing the cone(s) of nonreaction. Examples illustrating different aspects of chemical behavior are provided by using potential energy functions of good quality. The systems considered include O(3P) + HCl, H + O2, Li + HF, and H + Cl2. The limitations of the representation are noted and possible refinements are indicated.

AB - For dynamical stereochemistry it is useful to examine the reaction path for different approach angles. We discuss the simplest representation of such input - that of the energy relief on the "reaction plane". At every distance of the attacking atom to the center of mass of the diatomic molecule and every angle of approach, it provides the minimal potential energy of the three-atom system. A plane at a given total energy E partitions the region around the molecule into cone(s) of acceptance where reaction (in classical mechanics) is possible and complementary region(s) representing the cone(s) of nonreaction. Examples illustrating different aspects of chemical behavior are provided by using potential energy functions of good quality. The systems considered include O(3P) + HCl, H + O2, Li + HF, and H + Cl2. The limitations of the representation are noted and possible refinements are indicated.

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DO - 10.1021/j100305a018

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SN - 0022-3654

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EP - 5471

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 21

ER -

Polar representation of the (relaxed) potential energy function: The reaction plane and the cone of reaction

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