𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of the electronic spectrum of dichlorocarbene CCl2

✍ Scribed by Z.-L. Cai; X.-G. Zhang; X.-Y. Wang

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
627 KB
Volume
210
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

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 equilibrium geometry for the X 'A, state, excitation energy for X 'A, + 'B, and vibrationat frequencies for the X 'A, and 'B, states are in good agreement with experimental data. The electronic transition dipole moments, oscillator strengths for the 'B,-X 'A, and 'B2-X 'A, transitions, radiative lifetimes for the 'B, and 'BI states are calculated using MRSDCI wavefunctions, predicting results in reasonable agreement with experiment.

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 the PO2 radical
✍ Z.-L. Cai; Gerhard Hirsch; Robert J. Buenker πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 479 KB

Ab initio electronic structure calculations are reported for 18 electronic states of the PO 2 radical. Geometric parameters for the X 2A x ground state are calculated at the MRD-CI level with a triple-zeta basis set plus two polarization d functions, as well as Rydberg functions. The vertical excita