A density functional study of small Ti C (x, y= 1–4) molecules and their thermochemical properties

Autor:	Ch. Chang, Detlev Sülzle, Alexander Patzer
Rok vydání:	2014
Předmět:	Titanium carbide Chemistry General Physics and Astronomy Maxima and minima chemistry.chemical_compound Chemical thermodynamics Wavenumber Molecule Physical chemistry Data compilation Physics::Chemical Physics Physical and Theoretical Chemistry Absorption (chemistry) Stoichiometry
Zdroj:	Chemical Physics Letters. 612:39-44
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2014.07.068
Popis:	We report thermochemical properties of small titanium carbide clusters of mixed stoichiometric ratio Ti x C y ( x , y = 1–4). The molecular data used to set up the thermodynamic functions, which are consistent with the JANAF thermochemical data compilation, are computed by density functional techniques. Equilibrium structure parameters, energies, selected harmonic vibrational wave numbers of energetically low-lying, fully characterised minima are presented along with corresponding absorption coefficients. Thereby, results of species previously not reported in the literature are included in this study.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::599a44a5b804db9bf4d3dc9f449d4f80 https://doi.org/10.1016/j.cplett.2014.07.068 Zobrazit plný text záznamu Full Text from ScienceDirect