Ab initio molecular-orbital calculations have been carried out on the H,SiN+ cation (C,,). In contrast with the isovalent H&N+ ion (C,,), a triplet state ('AZ) is the most stable, but the singlet state ('A, ) appears to be a local minimum, even at correlated levels. However, this singlet species ise
Ab Initio Comparative Study of the Structure and Properties of H 2 -Porphin and H 2 -Phthalocyanine. The Electronic Absorption Spectra
β Scribed by Cortina, H.; Senent, M. L.; Smeyers, Y. G.
- Book ID
- 125899816
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 113 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
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
The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G\*\*// MP2/6-31 IG\*\* level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other