𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Reaction field factors for a multipole distribution in a cavity surrounded by a continuum

✍ Scribed by Valérie Dillet; Daniel Rinaldi; János G. Ángyán; Jean-Louis Rivail

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
388 KB
Volume
202
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The reaction field factors appear in the generalization of the Kirkwood model of solvation for a molecule imbedded in a cavity surrounded by a dielectric continuum. A general algorithm is proposed to compute these factors for a distributed multipole analysis of the charge distribution of the solute.

' UA No.

📜 SIMILAR VOLUMES

Extending the fast multipole method for
Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: High-order image approximations for reaction fields
✍ Shaozhong Deng; Wei Cai 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 351 KB

As a sequel to our previous paper on extending the Fast Multipole Method (FMM) for charges inside a dielectric sphere [J. Comput. Phys. 223 (2007) 846-864], this paper further extends the FMM to the electrostatic calculation for charges inside a dielectric sphere immersed in an ionic solvent, a scen

The coupling constant polarizability and
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin–spin coupling constant polarizability/reaction field approach to solvation
✍ Hanna Kjær; Stephan P. A. Sauer; Jacob Kongsted 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB

## Abstract We present a benchmark study of a combined multipole spin–spin coupling constant (SSCC) polarizability/reaction field (MJP/RF) approach to the calculation of both specific and bulk solvation effects on SSCCs of solvated molecules. The MJP/RF scheme is defined by an expansion of the SSCC

`Cylindrical Cavitation' and its possibl
`Cylindrical Cavitation' and its possible use for the high-efficiency conversion of thermal energy generated by chemical or thermonuclear reactions taking place in a cavity
✍ V.A. Namiot 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 160 KB

We consider the collapse of a cylindrical cavity in the rotating fluid. A process of gas heating in the cavity is discussed. Ž . If chemical reactions e.g. fuel combustion occur in the cavity during its collapse, then the energy yield of this reaction can be used in the process of the subsequent ca