𝔖 Bobbio Scriptorium
✦   LIBER   ✦

AB initio SCF study of the electronic structure and spectrum of CuF2

✍ Scribed by Sven Larsson; Björn O. Roos; Per I.M. Siegbahn

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
508 KB
Volume
96
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio SCF and CI study of the electr
Ab initio SCF and CI study of the electronic structure and spectrum of the chlorine difluoride radical
✍ A.B. Sannigrahi; Sigrid D. Peyerimhoff 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Equilibrium geometries of the ground 0: "A, ) and the first excited electronic state (%I& the barrier to linearity in the ground state, vertical excitation ener@es and associated osctitor strengths or Metties of various excited states have been calculated for the chlorine ditluoride radical CIFz by

Ab initio study of the electronic struct
Ab initio study of the electronic structure and spectrum of the S2N− ion
✍ A.B. Sannigrahi; S.D. Peyerimhoff 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 249 KB

The ground-state electronic structure. vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the S,N-ion by the ab mitio MRD CI method using a basis set of near Hartree-Fock quality. At the highest level oftheory (estimated full CI), S2N-1s predicted

Ab initio study of the electronic spectr
Ab initio study of the electronic spectrum of dichlorocarbene CCl2
✍ Z.-L. Cai; X.-G. Zhang; X.-Y. Wang 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 627 KB

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 'A,, 'B,, %,, 'AZ, 'A,, 'B, and 3B, of dichlorocarbene Ccl, have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equ

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of B2H2
✍ Miljenko Perić; Bojana Ostojić; Bernd Engels 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 400 KB

The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B 2 H 2 . The results of ab initio calculations of the vertical spectrum and the trans-and cis-bending potential curves for the lowlying triplet and singlet electronic states are reported. Spe

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of B2H2
✍ Miljenko Perić; Bojana Ostojić; Bernd Engels 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 323 KB

The results of ab initio calculations of the potential curves for the torsional motion, symmetric H-B stretching, and B-B stretching in low-lying valence-and Rydberg-character triplet and singlet electronic states of B 2 H 2 are reported. Particularly, the dissociation process B 2 H 2 r BH / BH out