A collinear analytic model for atom--diatom chemical reactions

Journal Article · Thu Apr 01 04:00:00 EST 1976 · J. Chem. Phys., v. 64, no. 7, pp. 2826-2839

DOI:https://doi.org/10.1063/1.432582· OSTI ID:4051803

Halavee, U; Shapiro, M

A collinear analytic model for atom--diatom chemical reactions is developed in a systematic fashion from the exact quantum mechanical formulas. All the approximations involved were outlined and their range of validity indicated. The products' vibrational distributions of 12 chemical reactions as well as isotope effects were calculated and shown to agree well with numerical collinear calculations, experimental results, and classical trajectory studies (when available). The factors influencing a reaction's outcome were analyzed and the mass and isotope effects extensively explored; two types of behavior corresponding to the light atom and heavy atom regions were quantitatively mapped. It is hoped that similar results can be obtained from this model via spectroscopic data of the separate diatomics without ever having to precalculate a triatomic potential surface. (AIP)

• Research Organization: Department of Applied Optics, Soreq Nuclear Center, Yavne, Israel
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-028500
• OSTI ID: 4051803
• Journal Information: J. Chem. Phys., v. 64, no. 7, pp. 2826-2839, Journal Name: J. Chem. Phys., v. 64, no. 7, pp. 2826-2839; ISSN JCPSA
• Country of Publication: United States
• Language: English

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