Výsledky vyhledávání

The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

Autor: Udo Buck, M. DeKieviet, Ch. Lauenstein, Burkhard Schmidt, R. Ahlrichs, S. Brode, A. Rudolph

Publikováno v: Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 15:341-351

Optimized geometries and binding energies are calculated for ethene (ethylene) dimers, trimers, and tetramers based on a pairwise additive dimer potential. From these results intermolecular frequencies and relative abundancies (catchment areas) of th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fb4f6e7ed8aea88631122031a1b247cf
https://doi.org/10.1007/bf01437178

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Akademický článek

High temperature ⁹³Nb NMR and Raman spectroscopic investigation of the structure and dynamics of solid and liquid NbCl5-alkali chloride solutions.

Autor: E. Schellkes, X. Hong, M. Holz, U. Huniar, R. Ahlrichs, W. Freyland

Publikováno v: Physical Chemistry Chemical Physics (PCCP); Dec2003, Vol. 5 Issue 24, p5536-5543, 8p

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The HCl–HCl interaction: From quantum mechanical calculations to properties of the liquid

Autor: Chr. Votava, R. Ahlrichs, Alfons Geiger

Publikováno v: The Journal of Chemical Physics. 78:6841-6848

Analytical HCl–HCl pair potentials are derived from large quantum mechanical calculations at CEPA‐(SD) level. The computed well depth for the dimer is 1.9 kcal/mol. Those pair potentials are used in molecular dynamics simulation studies at T=297

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0306d691e6b2877772dea5ae1e530b30
https://doi.org/10.1063/1.444630

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Molecular dynamics simulation of liquid CH2Cl2and CHCl3with new pair potentials

Autor: H.J. Böhm, R. Ahlrichs

Publikováno v: Molecular Physics. 54:1261-1274

Molecular dynamics simulations of liquid dichloromethane CH2Cl2 and chloroform CHCl3 have been carried out at two different temperatures. The calculations are based on new pair potentials derived in part from ab initio data. The results on thermodyna

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::165a799ebde1a38f5f94d3093be84c62
https://doi.org/10.1080/00268978500100991

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PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

Autor: R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, V. Staemmler

Publikováno v: The Journal of Chemical Physics. 63:455-463

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8e08c89f19c19bd5853603f0015647db
https://doi.org/10.1063/1.431073

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Zur Struktur der Molek�le (AlF)2, OAlF und (OAlF)2 Matrix-IR-Untersuchungen und ab initio SCF-Rechnungen

Autor: R. Ahlrichs, Lin Zhengyan, Hansgeorg Schnöckel

Publikováno v: Zeitschrift f�r anorganische und allgemeine Chemie. 519:155-164

Bei der Kondensation von gasformigem AlF mit einem Uberschus eines Edelgases bildet sich auch (AlF)2. Anhand von Matrix-IR-Spektren kann fur diese Spezies eindeutig eine D2h-Ringstruktur abgeleitet werden, die auch durch eine ab initio SCF-Rechnung u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b88e7ffdd77dc1847ad697958b2d8035
https://doi.org/10.1002/zaac.19845191216

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