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The topology of the charge distribution of the silanol–thiophene van der Waals complex: ab initio and DFT study

✍ Scribed by H Soscún; O Castellano; J Hernández

Book ID
114141056
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
155 KB
Volume
531
Category
Article
ISSN
0166-1280

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✍ H. Valdés; J. A. Sordo 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 193 KB

## Abstract __Ab initio__ calculations [MP2, MP4SDTQ, and QCISD(T)] using different basis sets [6‐31G(d,p), cc‐pVXZ (X = D, T, Q), and aug‐cc‐pVDZ] and density functional theory [B3LYP/6‐31G(d,p)] calculations were carried out to study the OCS · (CO~2~)~2~ van der Waals trimer. The DFT has proved i