New aspects in force field calculations

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Abstract

A literature survey of more than 500 recently published papers suggest that experimental force field computations dominate (∼400 papers) but an ever-increasing number (∼75 papers) report on results of quantum chemical calculations, of which 46 are ab initio calculations. A user friendly and time-saving complete program system containing eleven subprograms capable of calculating vibrational frequencies, potential energy distributions, mean square amplitudes, Cartesian displacement of the atoms and refining the initial set of force constants is described. Results of complete force field studies of mercuriomethanes, C(HgX)4 (X = F, Cl, Br, I, CN and CH3) are discussed. The CHg and HgX stretching force constants are considerably lower than in related compounds of CH3HgX, suggesting some interaction between mercury atoms. The "non-bonded" Hg...Hg bond order is around 0.15. A new normal-coordinate treatment using rigid body approximation for π-complexes has been suggested. The metal-ethylene skeletal force constants are calculated for Zeise-type chloride and bromide anions.

Original languageEnglish
Pages (from-to)253-267
Number of pages15
JournalJournal of Molecular Structure
Volume173
Issue numberC
DOIs
Publication statusPublished - 1988

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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