Detail of "12504-41-5"

Reference

Molecular orbital studies of angular distortions resulting from tetrahedral edge sharing in silicon oxides, sulfides and hydrides

Molecular orbital studies of angular distortions resulting from tetrahedral edge sharing in silicon oxides, sulfides and hydrides. Tossell, J. A.; Gibbs, G. V. (Dep. Chem., Univ. Maryland, College Park, Md., USA). J. Mol. Struct., 35(2), 273-87 (English) 1976. CODEN: JMOSB4. DOCUMENT TYPE: Journal CA Section: 65 (General Physical Chemistry) SCF-X.alpha. and CNDO/2 calcns. on the rhomboidal dimer Si2O2 yield MO diagrams which predict the existence of a low binding energy peak, generated by Si-Si antibonding orbitals, in the photoelectron spectrum of Si2O2. CNDO/2 calcns. of total energy vs. O-Si-O angle using Si 3d orbitals in the basis set predict a min. energy angle of 91.degree. for Si2O2 and Si2O6H4, in good agreement with the exptl. value of 93.degree. obsd. for both Si2O2 and silica-W, a fibrous polymorph of SiO2 in which the silicate tetrahedra share edges. Similar calcns. on the edge sharing dimers Si2S2 and Si2H6 predict min. energy Lbridge-Si-Lbridge angles of 106.degree. and 80. 61458-46-6 and 12504-41-5 are cas registry numbers of chemicals which are used as reagents here.degree. resp., consistent with the exptl. obsd. values of 100-106.degree. in sulfides and the instability of bridged Si2H6. The variation in total energy in all cases is detd. almost entirely by the variation in the 2 center energies of which the most important is the Si-Si energy. The Si-Si energy shows a min. near R(Si-Si)=2.25 .ANG. for sulfides, oxides and hydrides. This term thus leads to a strong dependence of optimum

The true potential energy curves for different states of silicon monoxide and silicon sulfide molecules

The true potential energy curves for different states of silicon monoxide and silicon sulfide molecules. Lakshman, S. V. J.; Rao, T. V. Ramakrishna; Naidu, G. Thimma (Dep. Phys., Sri Venkateswara Univ., Tirupati, India). Pramana, 7(6), 369-77 (English) 1976. CODEN: PRAMCI. DOCUMENT TYPE: Journal CA Section: 73 (Spectra by Absorption, Emission, Reflection, or Magnetic Resonance, and Other Optical Properties) Section cross-reference(s): 65 True potential energy curves for X1.SIGMA.+, a3.pi..tau., A1.pi., e+.SIGMA.-, E1.SIGMA.+, and c3.pi.4 states of the astrophys. important mol. SiO, whose spectra were obsd. in sunspots, were constructed by using the method of S. V. J. Lakshman and T. V. Rao (1971). The dissocn. energy and ionization potential were estd. as 65,350 and 92,854 cm-1, resp., and are in good agreement with literature values. The true potential energy curves for X1.SIGMA.+, D1.pi., and E1.SIGMA.+ states of SiS were constructed by the same method and its dissocn. energy in the ground state was estd. by using the Hulburt-Hirschfelder potential function as 54,765 cm-1, in good agreement with 53,250.9 cm-1 given by G.Except for chemicals metioned above, 12504-41-5 and 10097-28-6 are also used. Herzberg (1967). .