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PCILO Calculations on “true” van der Waals complexes

✍ Scribed by R. Lochmann; P. Hobza

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
449 KB
Volume
15
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

PCILO Calculations on charge transfer co
PCILO Calculations on charge transfer complexes
✍ R. Lochmann; H.-J. Hofmann 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 357 KB

## Abstract The equilibrium distances of the complex components and the stabilization energies were calculated for the molecular complexes ethylene–fluorine, ethylene–chlorine, tetracyanoethylene–benzene, tetracyanoethylene–durene, and quinone–hydroquinone using the PCILO method. The results are co

PCILO calculations on hydrogen bonded co
PCILO calculations on hydrogen bonded complexes
✍ R. Lochmann 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 472 KB

## Abstract The PCILO method was used to study systematically systems with the following types of intermolecular hydrogen bonds: . In all cases the PCILO method gives a correct description of the stabilization energies in a good agreement with reliable __ab initio__ results. The PCILO calculated eq

Coupled-pair functional calculations on
Coupled-pair functional calculations on the Ar-CO and Ar2 van der Waals complexes
✍ Georg Jansen 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 577 KB

AAer an assessment of the equilibrium properties of Arz (D,c 75 cm-', 4% 7.32 bohr) as determined in supermolecular coupled-pair functional calculations in the limit of high angular momentum basis functions, the potential energy surface for interaction of an Ar atom with the CO molecule is presented

Oriented dynamics in van der Waals compl
Oriented dynamics in van der Waals complexes
✍ Michael C Heaven; Alexei A Buchachenko 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 431 KB

The effects of relative orientation on collision and reaction dynamics can be examined by characterizing the unimolecular decay of van der Waals complexes. Most commonly, decomposition is initiated by exciting one of the monomers within a complex, and the relative orientation is defined by the zero-