๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

โœ 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

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An ab initio calculation of the vibratio
โœ Matthias Horn; Peter Botschwina ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 685 KB

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

Creation of intensity theory in vibratio
โœ Boris Galabov; Todor Dudev; Sonia Ilieva; James R. Durig ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 236 KB ๐Ÿ‘ 1 views

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