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Structure, effective pair potential and properties of halothane

โœ Scribed by D. Scharf; K. Laasonen

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
563 KB
Volume
258
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Halothane, 2-bromo-2-chloro-l,l,l-trifluoroethane, is an important inhalation general anesthetic. We performed energy minimization within the Car-Parrinello scheme of density functional theory to obtain the detailed structure of a halothane molecule, in the gas phase. Then, effective model pair potentials for a flexible halothane molecule have been developed that describe halothane in solution around room temperature. The potential parameters were fitted to reproduce the known density at 298 K. Constant pressure and temperature molecular dynamics simulations were carried out at room temperature as well as at 310 K. The results are in excellent agreement with the available experimental data.

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Effective interionic pair potentials and
Effective interionic pair potentials and properties for liquid sodium and potassium
โœ Y Waseda; K Suzuki ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science โš– 788 KB

Effective interionic pair potentials for liquid sodium and potassium have been derived from recent S-ray diffraction data using the Born-Green and Percus-Yevick equations. The results, in good agreement with pseudopotential or molecular dynamics calculations, were obtained in the case of the Born-Gr