Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'
A comparative study of the spectroscopic features of the low-lying electronic states of H2F+and H2Cl+ions
โ Scribed by Anjan Chattopadhyay
- Book ID
- 107584609
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 2010
- Tongue
- English
- Weight
- 314 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0253-4134
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๐ SIMILAR VOLUMES
The structures and properties of the ground and low-lying excited states of Li2H have been investigated by ab initio calculation. The UMP2-0ptimized geometry of ground-state Li2H is in agreement with experiment. Properties of the excited 2B2 and 2A 2 states have been predicted, based on UMP2-0ptimiz
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation