Forsol- a program calculating interatomic forces at CNDO level for soluted molecules

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4 Citations (Scopus)

Abstract

Based on the relations for solute-solvent interactions an approximate method was elaborated for the determination of the internal forces of solute molecules. The forces were calculated by analytical derivation of the molecular energy. As an example the forces and the force constants of pyrazine were determined as a function of the dielectric constant.

Original languageEnglish
Pages (from-to)343-346
Number of pages4
JournalJournal of Molecular Structure
Volume142
Issue numberC
DOIs
Publication statusPublished - Mar 1986

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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