The full nine-dimensional vibrational problem of the \(\mathbf{H}_{s}^{+}\)complex is investigated: (i) using a model Hamiltonian which is based on the approximation that apart from the energy barrier for the internal propeller-like rotation motion all the other barriers on the potential energy hype
Vibrational Dynamics of H+5: Ab Initio Calculation of the Low-Lying Vibrational States
โ Scribed by V. Spirko; W.P. Kraemer
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 600 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0022-2852
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๐ SIMILAR VOLUMES
With the two \(\mathrm{HCl}\) bond lengths held fixed at the monomer vibrational ground state value ( \(r_{0}\) \(=1.284 \dot{\AA})\) we have calculated a four-dimensional ab initio potential energy surface of the \(\mathrm{HCl}\) dimer at 400 nuclear geometries covering energies within \(1000 \math
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'