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The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants

✍ Scribed by Cheng, Lan; Stopkowicz, Stella; Stanton, John F.; Gauss, Jürgen

Book ID
118144770
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
427 KB
Volume
137
Category
Article
ISSN
0021-9606

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✍ 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