Fluorescence line narrowing study of the ground-state and first-excited-state vibrational frequencies of Sn and Zn cytochromes c

An ab initio study of the ground and fir

An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

✍ B. Gazdy; D.G. Musaev; J.M. Bowman; K. Morokuma 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 397 KB

We report ab initio calculations of the minima and transition states of the HCN ~ HNC isomerization in the X(P~) and A(/~') electronic states, and the A-X transition moment in the neighborhood of the HNC isomer. The HNC(A) potential is fit to a fourth-order Simons-Parr-Finlan force field, and the nu