Ab initio SCF study of some low-lying electronic states of the H2O molecule, NH2 radical and their mono-positive ions

Ab initio study of low-lying electronic

Ab initio study of low-lying electronic states of the PF2 radical

✍ Z.-L. Cai 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 415 KB 👁 1 views

The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constant