Abstract
A comparison is made of various ab initio methods, including density functional methods for the 3Σ+ and 1Σ+ states of TiC. The calculated properties are sensitive to the level of theory. The results with the LSDA and BPW91 density functional methods are in poor agreement with higher level calculations obtained at the MRCI level of theory, but there is better agreement with the B3LYP method. The calculations confirm that the ground state of TiC is the 3Σ+ state.
Keywords
Density functional theoryAb initioComputational chemistryGround stateMaterials scienceMolecular physicsChemistryAtomic physicsPhysicsQuantum mechanics
Affiliated Institutions
Related Publications
Assessment of Modified Gaussian-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga−Kr
The performance of G2(MP2) and G2(MP2,SVP) theories for molecules containing third-row nontransition elements Ga−Kr is assessed. The average absolute deviation from experiment f...
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
The predicted structures and electronic properties of CeO2 and Ce2O3 have been studied using conventional and hybrid density functional theory. The lattice constant and bulk mod...
Static and dynamical properties of solid chlorine
We present results of an ab initio calculation of the static and dynamical properties of the chlorine molecular crystal. The equilibrium ground-state properties are evaluated em...
Polarization CI wavefunctions: the valence states of the NH radical
The polarization configuration interaction (POL–CI) wavefunction is described. Calculations are reported for the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π states of the NH molecules in...
The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrat...
Publication Info
- Year
- 1996
- Type
- article
- Volume
- 104
- Issue
- 17
- Pages
- 6628-6630
- Citations
- 53
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
53
OpenAlex
Cite This
Michael D. Hack,
Robert G. A. R. Maclagan,
Gustavo E. Scuseria
et al.
(1996).
An <i>ab initio</i> study of TiC: A comparison of different levels of theory including density functional methods.
The Journal of Chemical Physics
, 104
(17)
, 6628-6630.
https://doi.org/10.1063/1.471381
Identifiers
- DOI
- 10.1063/1.471381