## Abstract Traditionally, the calculation of the vibrational spectra of molecules involves at one point or another a numerical differentiation procedure. Such a method has some serious drawbacks both in efficiency and in accuracy. In this paper, an alternative method based on linear response theor
Spectral representation analysis of dielectric screening in solids and molecules
β Scribed by Kaur, Amandeep; Ylvisaker, Erik R.; Lu, Deyu; Pham, Tuan Anh; Galli, Giulia; Pickett, Warren E.
- Book ID
- 121697553
- Publisher
- The American Physical Society
- Year
- 2013
- Tongue
- English
- Weight
- 766 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
The electric field effect of spectral holes, in the S, +So absorption band of octaethylporphyrin (OEP), is studied in matrices with different dielectric constants, t. The analysis of the hole-contours shows that the Stark effect is linear and provides an average matrix-induced dipole moment, A&,,, w
## Abstract The space correlation factor is studied in LiH and Li~2~ molecules, using MCSCF waveβfunctions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals