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PCILO calculations on hydrogen bonded complexes

✍ Scribed by R. Lochmann

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
472 KB
Volume
12
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 equilibrium distances are only somewhat smaller than the corresponding experimental or ab initio values. Qualitatively, also, the changes in the charge distributions are in accordance with the results of ab initio calculations.

📜 SIMILAR VOLUMES

PCILO calculations on hydrogen bonded co
PCILO calculations on hydrogen bonded complexes. Dimers involving second row atoms
✍ Th. Weller 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 310 KB

## Abstract The PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…︁HS, S…︁HS, N…︁HCl, Cl…︁HF, Cl…︁HCl, P…︁HN, P…︁HP, P…︁HF, S…︁HF. In all the cases calculated, the PCILO method yields an accurate qualitative descri

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 study of hydrogen bonding in water
PCILO study of hydrogen bonding in water oligomers
✍ R.D. Singh 📂 Article 📅 1977 🏛 Elsevier Science ⚖ 709 KB

The PCILO method has been applied to studying the nature of hydrogen bonding in water oligomers. The variation of the hydrogen bond energy as a function of 0 . ..H distance as well as the deviation of the proton from a linear position is investigated. This variation could be represented by a simple