Ab Initio Study of the Electronic Spectrum of Formamide with Explicit Solvent
β Scribed by Besley, Nicholas A.; Hirst, Jonathan D.
- Book ID
- 126936506
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 187 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0002-7863
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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 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