𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comment on “ab initio investigation of low-lying 2Σ+ and 2Π states of NO2+”

✍ Scribed by P.G. Fournier; R.E. March


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
198 KB
Volume
137
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


Energies of the singlet states of the doubly charged nitric oxide cation have been determined experimentally by the technique of double charge transfer, and are compared with previous results of full-valence MC SCF plus first-order CI techniques. The good agreement obtained permits an assignment of some of the peaks in the experimental spectrum, and confirms the accuracy of these calculations.


📜 SIMILAR VOLUMES


Ab initio study of the X2Σ+ and A 2Π sta
✍ Z.-L. Cai; J.M.L. Martin; J.P. François; R. Gijbels 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 526 KB

The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X 2~ + and first excited A21-I states of the SiN radical have been c

Ab initio study of low-lying electronic
✍ 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

An ab Initio Study of the Ã2Π State and
✍ Tina Erica Odaka; Tsuneo Hirano; Per Jensen 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 304 KB

and references therein) to make a detailed calculation of the rovibronic energies in the first excited electronic state, Ã 2 , of the MgNC radical. This calculation is based on ab initio data (supplemented here with points for larger bending displacements from linearity) calculated at the level of M