TY - JOUR
T1 - A computational response to the C7 experimental challenge
T2 - low-energy C2v isomer
AU - Slanina, Zdeněk
AU - Kurtz, Joe
AU - Adamowicz, Ludwik
PY - 1992/8/7
Y1 - 1992/8/7
N2 - Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.
AB - Recent experimental evidences of C7 cluster isomerism are supported by the second-order Møler-Plesset (MP2) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of C2v symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.
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U2 - 10.1016/0009-2614(92)85955-A
DO - 10.1016/0009-2614(92)85955-A
M3 - Article
AN - SCOPUS:0011575907
SN - 0009-2614
VL - 196
SP - 208
EP - 212
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -