DoctorateOpen Access

Finding the highest and lowest eigenvalues in the structural covariance princple, Oktay Sinanoğlu's network theory and applications in quantum chemistry

Is this your thesis?

This record came from a bulk archive import. If it’s yours, link it to your profile.

1999
0 views
0 downloads
Advisor: Prof. Dr. Behiç Çağal ; Prof. Dr. Oktay Sinanoğlu

Abstract (EN)

It is possible to have idea about the energy levels and stability of the molecules and reactions with graphical rules which is suggested by Oktay Sinanoğlu and called "Valancy Interaction Formula" (VIF). With this formula the number of the bonding (n+), anti-bonding (n.) and non-bonding (no), molecular orbitals can be calculated. This numbers are equal to positive, negative and zero eigenvalues of the Hermitian operators of the molecules or reactions. By using the equation S(A), which is give the upper bound of the distance between highest and lowest eigenvalues, the results which are obtained, are compared with graphical rules results. A formula is found giving the upper bound of the number of graph classes. The quantitative part of the VIF studied by writing computer program HAO. The steps of the program showed on CH4. Molecule C3H6 with one ring structural formula is studied by this program. By using Oktay Sinanoğlu' s "Network Theory" the non-linear differential equations of the two step chemical reactions solved with Phaser and Mathematica

Author

Elif Tekin Tarım

How to Cite

Elif Tekin Tarım (Doctorate thesis). Finding the highest and lowest eigenvalues in the structural covariance princple, Oktay Sinanoğlu's network theory and applications in quantum chemistry, 1999, Yıldız Technical University.

License

Tüm Hakları Saklıdır

This work is shared under the specified license terms.

More theses from Yıldız Technical University