Abstract
We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.
Keywords
Polarizable continuum modelFormalism (music)Electromagnetic shieldingRandom phase approximationPolarizabilityPhysicsElectronic structureStatistical physicsQuantum mechanicsClassical mechanicsMoleculeSolvation
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Publication Info
- Year
- 1999
- Type
- article
- Volume
- 110
- Issue
- 20
- Pages
- 9877-9886
- Citations
- 361
- Access
- Closed
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Cite This
Roberto Cammi,
Benedetta Mennucci
(1999).
Linear response theory for the polarizable continuum model.
The Journal of Chemical Physics
, 110
(20)
, 9877-9886.
https://doi.org/10.1063/1.478861
Identifiers
- DOI
- 10.1063/1.478861