Monosilapseudocyclacenes - ab initio treatment

Türker, Burhan Lemi
Monosilapseudocyclacenes of F and P types were subjected to ab initio calculations at the level of 6-31G. The results indicate that F-type structure is comparatively more stable than P-type. F-type is also characterised with lower HOMO and higher LUMO energies than the P-type, thus the interfrontier molecular orbital energy gap is larger for F-type.


Pseudocyclacene electronic circuits - an ab initio treatment
Türker, Burhan Lemi (Elsevier BV, 2003-01-03)
Pseudocyclacene structure has been considered for ab initio type calculations (3-21G and 6-31G). The unrestricted Hartree-Fock approach was used throughout the calculations. The pseudocyclacene structure having cyclobutadienic peripheral circuits is estimated to be more stable by 3-21G and 6-31G type calculations. Although, 3-21G type calculations predict discernible stability of transoid form over cisoid form, the 6-31G type cannot differentiate in between these two forms. On the other hand, the total ener...
A theoretical study on certain iron-sulfur and iron-selenium clusters
Turker, L; Erkoç, Şakir (Elsevier BV, 2003-04-04)
[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters, all having four cysteinyl moieties as ligands have been considered for ab initio quantum chemical analysis at the level of 6-31G (RHF). All the structures are found to be stable and the stability of Se containing structures increases as the number of Se atoms increases. The inter frontier molecular orbital energy gaps and the HOMO energies follow the same order.
An ab initio treatment on some isomeric structures of a small pseudocyclacene
Türker, Burhan Lemi (Elsevier BV, 2003-10-03)
At the level of 6-31G (RHF) type ab initio calculations, some structures isomeric with the pseudocyclacene are considered. Some structures have the same or almost the same energy values. This situation causes the pseudocyclacene structure to be vague at the level of calculations.
The strong dimer of Ge-60, Ge-116
Türker, Burhan Lemi (Elsevier BV, 2004-03-01)
The strong dimer of Ge-60, Ge-116, is considered for MNDOd and AM1 type semiempirical quantum chemical calculations within the limitations of restricted Hartree-Fock formalism. Both methods predict this, yet non-existent, structure to be stable but highly endothermic. Some geometrical and quantum chemical data are presented.
A perturbative treatment for the bound states of the Hellmann potential
Ikhdair, Sameer M.; Sever, Ramazan (Elsevier BV, 2007-05-14)
A new approximation formalism is applied to study the bound states of the Hellmann potential, which represents the superposition of the attractive Coulomb potential -a/r and the Yukawa potential bexp(-delta r)/r of arbitrary strength h and screening parameter delta. Although the analytic expressions for the energy eigenvalues E(n,l) yield quite accurate results for a wide range of n, f in the limit of very weak screening, the results become gradually worse as the strength b and the screening coefficient 6 i...
Citation Formats
B. L. Türker, “Monosilapseudocyclacenes - ab initio treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 173–176, 2003, Accessed: 00, 2020. [Online]. Available: