Density functional theory calculations for mercury fulminate

Date

2004-12-31

Author

Turker, L
Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

147
views

0
downloads

The structural and electronic properties of isolated neutral mercury fulminate molecule (C2N2O2Hg) have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometry, vibrational frequencies, electronic structure, and some thermodynamical values of the molecule considered have been obtained in its ground state.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/56880

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.08.048

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Structural and electronic properties of 'benzorods' Erkoc, F (Elsevier BV, 2003-11-03) The structural and electronic properties of benzorods, carbon nanorods made of benzen molecules, have been investigated systematically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at AM1-RUF level. The benzorod represented by nC6 contains n benzonoid rings placed parallel to each other forms a stable structure.
Structure and electronic properties of heterofullerene C30B15N15 Erkoç, Şakir (Elsevier BV, 2004-09-27) Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this ...
Hydrogen storage capacity of Be@C-115 system Türker, Burhan Lemi (Elsevier BV, 2005-05-20) Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing numbe...
Theoretical investigation of quercetin and its radical isomers Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01) The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.

Citation Formats

L. Turker and Ş. Erkoç, “Density functional theory calculations for mercury fulminate,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 139–142, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56880.