The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
โ Scribed by M. Prencipe; F. Pascale; C. M. Zicovich-Wilson; V. R. Saunders; R. Orlando; R. Dovesi
- Publisher
- Springer-Verlag
- Year
- 2004
- Tongue
- English
- Weight
- 282 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0342-1791
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Making use of the coupled electron pair approximation (CEPA-1 ), two-dimensional potential energy functions have been calculated for the electronic ground states of CC& and Ccl:. Therefrom, vibrational term energies and wavefunctions were obtained variationally and were used to compute the rather co
The development of effective theoretical approaches for analytic evaluation of first, second, and third derivatives of molecular properties, in particular energy, dipole moment, and polarizability, has contributed to increased accuracy of ab initio methods in predicting vibrational spectral paramete