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Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. I. Benzene–naphthalene complex

✍ Scribed by Lee, Nam Ki; Park, Soonyong; Kim, Seong Keun

Book ID: 120494836
Publisher: American Institute of Physics
Year: 2002
Tongue: English
Weight: 626 KB
Volume: 116
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1468641

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## 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