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Ab initio Studies on the Structures and OH Vibrations of Small H-Bonded Systems

Frans B. van Duijneveldt ; Theoretical Chemistry Group, University of Utrecht, Padualaan 8, NL-3584 CH Utrecht, The Netherlands
Marieke de Groot-den Hartogh ; Theoretical Chemistry Group, University of Utrecht, Padualaan 8, NL-3584 CH Utrecht, The Netherlands
Jeanne G. C. M. van Duijneveldt-van de Rijdt ; Theoretical Chemistry Group, University of Utrecht, Padualaan 8, NL-3584 CH Utrecht, The Netherlands


Puni tekst: engleski pdf 21.226 Kb

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Sažetak

Ab initio SCF + MP2 calculations in the ESPB basis are reported for the systems (H20>2, (CH30H)2, H2O-H2CO and (H20)3. Analysis of the methodology and comparison with experiment, where available, show that the binding energies are reliable to about 1 kJ/mol, and the O • • • O distances accurate to 0.01 Å, provided one employs the full counterpoise procedure to avoid the so-called basis set superposition error. If, on the other hand, one ignores the BSSE, then unrealistically short 0-0 distances are obtained. Distinctly bent 0H..0 geometries are found in some of the complexes, suggesting that the distance of the closest approach is determined by the H..0 contacts and not by the 0---0 contacts involved. Non-additivity in (H2Ü)3 is found to shorten the 0 ■ • ■ 0 distance by 0.0G Å, and to enhance its OH vibrational frequency shift by some 50%.

Ključne riječi

Hrčak ID:

137250

URI

https://hrcak.srce.hr/137250

Posjeta: 419 *