The equation-of-motion coupled cluster method is used to describe the electronic excitation spectra of the model carbonyl compounds, formaldehyde, acetaldehyde, and acetone. For the first few valence states and for the n = 3 Rydberg states, the average error for the vertical excitation energies is 0
Excitation Sompi method and its application to an analysis of the Earth's polar motion
โ Scribed by Yukiko Yokoyama
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 482 KB
- Volume
- 150
- Category
- Article
- ISSN
- 0956-540X
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The residual electronegativity of an atom in a molecule can be used as a quantitative mecsure odf the polar influence of a substituent on reactivity, as exemplifiedby its ability, with substituent polarisability, to coTrelate the proton affinity data of 80 amines. ## A cornerstone of organic chemis
A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of