𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio configuration interaction study of the electronic spectrum of SiH+

✍ Scribed by Abani B. Sannigrahi; Robert J. Buenker; Gerhard Hirsch; Jian-ping Gu

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
498 KB
Volume
237
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio configuration interaction calculations have been carried out for Sill + using a large Gaussian basis set. Calculated spectroscopic constants of the X a X Γ· and A llI states as well as the excitation energy and the f0o value of the A III ~ X 1X Γ· transition and the lifetime z o of the A1H state are obtained in good agreement with experiment. In addition, the energies of the various asymptotes (up to 13 eV above the X 1~+ minimum) computed for large internuclear separations are found to agree with observed atomic values to within 0.3 eV in each case. Spectroscopic constants, excitation energy, lifetime and other quantities are predicted for a large number of higher excited states. Many other bound states have been indicated in the present calculations and their computed spectroscopic constants should provide a basis for further experimental investigations of the spectrum of this ion. Special emphasis is placed on the long-range characteristics of the Sill Γ· potential curves on the way to their respective atomic asymptotes.

πŸ“œ SIMILAR VOLUMES

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of B2H2
✍ Miljenko PeriΔ‡; Bojana OstojiΔ‡; Bernd Engels πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 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 PeriΔ‡; Bojana OstojiΔ‡; Bernd Engels πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 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

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 πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 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 the SiO+ Cation
✍ Z.-L. Cai; J.P. FranΓ§ois πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 152 KB

The potential energy curves of the SiO Ο© cation for the low-lying electronic states, correlating to the first two lowest dissociation channels (Si Ο© ( 2 P u ) Ο© O( 3 P g ) and Si Ο© ( 2 P u ) Ο© O( 1 D g )), have been calculated at the internally contracted multireference configuration interaction (CM