Excitation function for H+O2 reaction: A study of zero-point energy effects and rotational distributions in trajectory calculations

A novel non-active model to account for

A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H + O2 reaction near threshold

✍ A.J.C. Varandas 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 971 KB

A novel non-active model to correct for the leak of zero-point energy in quasi-classical trajectory calculations is proposed. It consists of eliminating every trajectory that fails to satisfy the zero-point energy requirement of quantum mechanics at the end of the trajectory, and then correct the re