A centrifugal-sudden distorted-wave study of isotope effects for the reactions Cl+HCI→CIH+Cl and Cl+DCI→CID+Cl

George C Schatz, B. Amaee, J. N L Connor

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Abstract

A quantum calculation has been performed using the centrifugal-sudden distorted-wave (CSDW) method for the three-dimensional Cl + DCl → ClD + Cl reaction. Three potential energy surfaces have been employed: two extended London-Eyring-Polanyi-Sato surfaces [denoted Bondi-Connor-Manz-Römelt (BCMR) and Persky-Kornweitz 3 (PK3)] and a scaled and fitted ab initia one (denoted sf-POLCI). Quantities calculated include: cumulative reaction probabilities, integral cross sections, rotational product distributions, and rate coefficients. Differential cross reactions are also reported for the PK3 surface, which are compared with the results from a simple semiclassical optical model (close agreement is found). We also compare the Cl + DCl results with earlier CSDW calculations for Cl + HCl → ClH + Cl. The rotational distributions are strongly perturbed by isotope substitution and are sensitive to variations in the potential surface. In contrast, the H and D rate coefficients for all three surfaces agree with experimental values, except for Cl + DCl on PK3.

Original languageEnglish
Pages (from-to)5544-5551
Number of pages8
JournalJournal of Chemical Physics
Volume93
Issue number8
Publication statusPublished - 1990

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Isotopes
isotope effect
Potential energy surfaces
Substitution reactions
coefficients
isotopes
potential energy
substitutes
cross sections
products

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A centrifugal-sudden distorted-wave study of isotope effects for the reactions Cl+HCI→CIH+Cl and Cl+DCI→CID+Cl. / Schatz, George C; Amaee, B.; Connor, J. N L.

In: Journal of Chemical Physics, Vol. 93, No. 8, 1990, p. 5544-5551.

Research output: Contribution to journalArticle

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abstract = "A quantum calculation has been performed using the centrifugal-sudden distorted-wave (CSDW) method for the three-dimensional Cl + DCl → ClD + Cl reaction. Three potential energy surfaces have been employed: two extended London-Eyring-Polanyi-Sato surfaces [denoted Bondi-Connor-Manz-R{\"o}melt (BCMR) and Persky-Kornweitz 3 (PK3)] and a scaled and fitted ab initia one (denoted sf-POLCI). Quantities calculated include: cumulative reaction probabilities, integral cross sections, rotational product distributions, and rate coefficients. Differential cross reactions are also reported for the PK3 surface, which are compared with the results from a simple semiclassical optical model (close agreement is found). We also compare the Cl + DCl results with earlier CSDW calculations for Cl + HCl → ClH + Cl. The rotational distributions are strongly perturbed by isotope substitution and are sensitive to variations in the potential surface. In contrast, the H and D rate coefficients for all three surfaces agree with experimental values, except for Cl + DCl on PK3.",
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N2 - A quantum calculation has been performed using the centrifugal-sudden distorted-wave (CSDW) method for the three-dimensional Cl + DCl → ClD + Cl reaction. Three potential energy surfaces have been employed: two extended London-Eyring-Polanyi-Sato surfaces [denoted Bondi-Connor-Manz-Römelt (BCMR) and Persky-Kornweitz 3 (PK3)] and a scaled and fitted ab initia one (denoted sf-POLCI). Quantities calculated include: cumulative reaction probabilities, integral cross sections, rotational product distributions, and rate coefficients. Differential cross reactions are also reported for the PK3 surface, which are compared with the results from a simple semiclassical optical model (close agreement is found). We also compare the Cl + DCl results with earlier CSDW calculations for Cl + HCl → ClH + Cl. The rotational distributions are strongly perturbed by isotope substitution and are sensitive to variations in the potential surface. In contrast, the H and D rate coefficients for all three surfaces agree with experimental values, except for Cl + DCl on PK3.

AB - A quantum calculation has been performed using the centrifugal-sudden distorted-wave (CSDW) method for the three-dimensional Cl + DCl → ClD + Cl reaction. Three potential energy surfaces have been employed: two extended London-Eyring-Polanyi-Sato surfaces [denoted Bondi-Connor-Manz-Römelt (BCMR) and Persky-Kornweitz 3 (PK3)] and a scaled and fitted ab initia one (denoted sf-POLCI). Quantities calculated include: cumulative reaction probabilities, integral cross sections, rotational product distributions, and rate coefficients. Differential cross reactions are also reported for the PK3 surface, which are compared with the results from a simple semiclassical optical model (close agreement is found). We also compare the Cl + DCl results with earlier CSDW calculations for Cl + HCl → ClH + Cl. The rotational distributions are strongly perturbed by isotope substitution and are sensitive to variations in the potential surface. In contrast, the H and D rate coefficients for all three surfaces agree with experimental values, except for Cl + DCl on PK3.

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