ISSN:
1572-8862
Schlagwort(e):
acetylene ion
;
complex
;
hydrogen
;
nitrogen
;
argon
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Maschinenbau
,
Physik
Notizen:
Abstract The complexes formed by the positive acetylene ion with the hydrogen molecule, the nitrogen molecule, and the argon atom are investigated with ab initio calculations using the 6-311G** and the 6-31+G(2df,2pd) basis sets. MP2/6-311G** energies and optimum geometries are obtained, as well as single-point MP3, MP4, and QCISD(T) energies with the MP2/6-311G** optimized geometries. Single-point calculations are performed with the 6-31+G(2df,2pd) basis set at MP2/6-311G** optimized geometries.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1023/A:1009053924254
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