TY - JOUR
T1 - Bridged structures in multiply bonded silicon compounds
T2 - Disilyne, protonated disilyne and disilene
AU - Köhler, Hans Joachim
AU - Lischka, Hans
N1 - Funding Information:
This work was carried out under the auspiceso f the WTZ treaty between Austria and the German Democratic Republic. It was also supported by the Austrian “Fonds zur Flirderung der Wissenschaft-Lichen Forschung”, Project NO. P4965. Most of the calculations were performed on the CDC CYBER 170-720 computers of the “Interuniversit%es EDV Zentrum” Vienna. The calculations on Si,H, titb the Iarge basis sets were carried out by the group of Professor AI&-i&s on the CDC CYBER 205 computer of the University of Rarlsruhe. We thank Professor AI&i&s for putting his conlputa~on~ facilities at our disposal
PY - 1984/11/23
Y1 - 1984/11/23
N2 - Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.
AB - Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si2H2 is the most stable structure. For protonated disilyne (Si2H3+) a bridged D3h structure is the global mimimum. Two bridged structures of C2v and C2h symmetry are found in the case of disilene (Si2H4) which are only 14-17 kcal/mol above the D2h structure.
UR - http://www.scopus.com/inward/record.url?scp=0002643915&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(84)87036-0
DO - 10.1016/0009-2614(84)87036-0
M3 - Article
AN - SCOPUS:0002643915
VL - 112
SP - 33
EP - 40
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1
ER -