Dissociation energies of ground-state HgX molecules (X = I, Br, Cl) from analysis of vibrational level spacings

B3LYP calculations of the potential ener

B3LYP calculations of the potential energy surfaces of the thermal dissociations and the triplet ground state of pyrolysis products XN(x̃ 3Σ−) for halogen azides XN3 (X: F, Cl, Br, I)

✍ Yanli Zeng; Lingpeng Meng; Shijun Zheng; Dianxun Wang 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 425 KB

Mechanisms of XN 3 (X: F, Cl, Br, I) dissociations are proposed based on B3LYP calculated potential energy surfaces. The energy gaps between the ground-state reactants XN 3 ðx x 1 A 0 Þ and the intersystem crossing (ISC) points are only a little lower than respective potential energy barriers of the