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Ab Initio Study of the Ne( 1 S)−CN( 2 Σ + ) van der Waals Complex

✍ Scribed by Vrábel, Imrich; Lukeš, Vladimír; Laurinc, Viliam; Biskupič, Stanislav


Book ID
127026539
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
87 KB
Volume
104
Category
Article
ISSN
1089-5639

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Ab initio and DFT studies on van der Waa
✍ 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