### 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 language | English |
---|---|

Pages (from-to) | 5544-5551 |

Number of pages | 8 |

Journal | Journal of Chemical Physics |

Volume | 93 |

Issue number | 8 |

Publication status | Published - 1990 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*93*(8), 5544-5551.

**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.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 93, no. 8, pp. 5544-5551.

}

TY - JOUR

T1 - A centrifugal-sudden distorted-wave study of isotope effects for the reactions Cl+HCI→CIH+Cl and Cl+DCI→CID+Cl

AU - Schatz, George C

AU - Amaee, B.

AU - Connor, J. N L

PY - 1990

Y1 - 1990

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.

UR - http://www.scopus.com/inward/record.url?scp=0001274853&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001274853&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001274853

VL - 93

SP - 5544

EP - 5551

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

ER -