Conservation of angular momentum in RRKM theory. A three-dimensional model for nonlinear molecules

✍ Scribed by A.S. Rodgers

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 498 KB
• Volume: 219
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)87061-6

✦ Synopsis

The "usual" implementation of the unimolecular rate constant in RRKM theory treats nonlinear molecules as pseudo-diatomits and thus does not conserve total angular momentum. A three-dimensional model for conservation of total angular momentum for vibrator transition states with the K rotational quantum number either active or adiabatic is presented and a comparison made between this model and the "usual" one in the low-pressure limit for two different reactions. This showed that the threedimensional model resulted in significantly larger rate constants when the K rotor was active, indicating the importance of conservation of total angular momentum.