Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals

Prediction of spectroscopic constants fo

Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

✍ Chantal T. Falzon; Delano P. Chong; Feng Wang 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S