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Methanol at the water–platinum interface studied by ab initio molecular dynamics

✍ Scribed by Thomas R. Mattsson; Stephen J. Paddison

Book ID
108278758
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
473 KB
Volume
544
Category
Article
ISSN
0039-6028

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The nuclear quadrupole coupling constant
The nuclear quadrupole coupling constants of methanol in mixtures with CCl4 by molecular dynamics and ab initio calculations
✍ P.J. Merkling; M.D. Zeidler; P.A. Bopp 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 756 KB

The deuterium nuclear quadrupole coupling constant (QCC) has recently been measured for the hydroxy-D in methanol-CCl4 mixtures of various compositions. The QCC which is strongly sensitive to the local environment of a molecule can also be calculated. For this purpose we have performed a series of m