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.
The linear response theory in the Polarizable Continuum Model / Cammi, Roberto; B., Mennucci. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 110:(1999), pp. 9877-9886. [10.1063/1.478861]
The linear response theory in the Polarizable Continuum Model
CAMMI, Roberto;
1999-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
