• Korean Journal of Crystallography
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• v.2 no.1
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• pp.27-31
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• 1991

The geometries and energyies of C24 and C60 tullerenes have been calculated by the lattice statics simplation technique based on a semiempirical Tersoff Potential. The simulation results results agree well with ab initio calculations.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.728-730
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• 2003

Bond lengths, harmonic vibrational frequencies and dissociation energies of TlAt are calculated at ab initio molecular orbital and density functional theory using effective spin-orbit operator and relativistic effective core potentials. Spin-orbit effects estimated from density functional theory are in good agreement with those from ab initio calculations, implying that density functional theory with effective core potentials can be an efficient and reliable methods for spin-orbit interactions. The estimated $R_e$, $ω_e$ and $D_e$ values are 2.937 ${\AA}$, 120 $cm^{-1}$, 1.96 eV for TlAt. Spin-orbit effects generally cause the bond contraction in Group 13 elements and the bond elongation in the Group 17 elements, and spin-orbit effects on Re of TlAt are almost cancelled out. The spinorbit effects on $D_e$ of TlAt are roughly the sum of spin-orbit effects on $D_e$ of the corresponding element hydrides. Electron correlations and spin-orbit effects are almost additive in the TlAt molecule.

• Bulletin of the Korean Chemical Society
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• v.23 no.2
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• pp.241-244
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• 2002

Using ab initio method, we have studied the structural stabilities, the electronic structures and properties between the two isomers with $C_{2h}$ and $C_{2v}$ symmetry of AlN four-membered-ring single precursors $[Me_2AlNHR]_2$ (R = Me, $^iPr$, and $^iBu$). In the viewpoint of bond lengths in optimized structures, the N-C bonds are considerably affected by the change of the R groups bonded to nitrogen, but the bonding characters of the Al-N and Al-C bonds are little affected. Also the structural stabilities between the two isomers with $C_{2h}$ and $C_{2v}$ symmetry by using Hartree-Fock (HF) and the second order Moeller-Pleset (MP2) calculations agree well with the experimental results for the relative stability of bis(dimethyl- m-isopropylamido-aluminum) (BDPA) and bis(dimethyl- m-t-butylamido-aluminum) (BDBA), while the semiempirical AM1 and PM3 calculations for BDPA were reverse. Thus, our results may aid in designing an optimum precursor for a given process by explaining the experimental results through the elimination of the R groups bonded to nitrogen.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.235-240
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• 2007

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed.

• Applied Science and Convergence Technology
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• v.23 no.5
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• pp.273-278
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• 2014

Using ab initio calculations, the effects of uniaxial, biaxial, and hydrostatic strains on the magnetocrystalline anisotropy of $L1_0$-orderd FePt and CoPt alloys were systematically investigated. Interestingly, the rates and the signs of magnetocrystalline anisotropy changes of FePt and CoPt were determined by the directions and dimensions of strains. The calculation results are consistent with the previous experimental observations and are expected to provide directions to tailor magnetic properties of various types of $L1_0$-ordered FePt and CoPt systems.

• Bulletin of the Korean Chemical Society
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• v.18 no.1
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• pp.27-32
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• 1997

The geometries and energies of the isomers in alkyne complexes MCl(PH3)2(η2-C2H2), M=Rh and Ir, are theoretically investigated using ab initio methods at the Hartree-Fock and up to MP4 level of theory and relativistic effective core potentials for Rh and Ir metals. The optimized structures of Rh complexes, 1-3 at MP2/ECP1 level are in good agreement with the related experimental data. The binding energies of C2H2 to d8-metal fragments are computed to be ∼55 kcal/mol. The vinylidene complexes for Rh and Ir metals are calculated to be much lower in energy than the alkyne complexes. The alkyne-vinylidene rearrangement is possible to proceed exothermically through the intermediate hydrido-alkynyl complexes, 2 or 9. Detailed comparison is given about the geometries and relative energies on Rh and Ir isomers at the various level ab initio calculations with orbital analysis.

• Bulletin of the Korean Chemical Society
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• v.19 no.9
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• pp.985-993
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• 1998

The second order effective valence shell Hamiltonian ($H^v$), which is based on quasidegencrate many-body perturbation theory, is applied to determining the potential energy surfaces and the dipole moment functions of the various valence states of $NH_2$. The $H^v$ calculated values are found to be in good agreement with those of other ab initio calculations or experiments. It signifies the fact that the $H^v$ is a good ab initio method to describe the energies and properties of various valence states with a same chemical accuracy. Furthermore, it is shown that the lowest (second order for energy and the first order for property) order $H^v$ method is very accurate for small molecules like $NH_2$ and the matrix elements of Hv which are computed only once are all we need to accurately describe all the valence states simultaneously.

• Bulletin of the Korean Chemical Society
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• v.22 no.11
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• pp.1248-1254
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• 2001

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

• Korean Journal of Materials Research
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• v.33 no.10
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• pp.422-429
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• 2023

High-strength low-alloy steel is one of the widely used materials in onshore and offshore plant engineering. We investigated the alloying effect of solute atoms in α-Fe based alloy using ab initio calculations. Empirical equations were used to establish the effect of alloying on the Vicker's hardness, screw energy coefficient, and edge dislocation energy coefficient of the steel. Screw and edge energy coefficients were improved by the addition of V and Cr solute atoms. In addition, the addition of trace quantities of V, Cr, and Mn enhanced abrasion resistance. Solute atoms and contents with excellent mechanical properties were selected and their thermal conductivity and thermal expansion behavior were investigated. The addition of Cr atom is expected to form alloys with low thermal conductivity and thermal expansion coefficient. This study provides a better understanding of the state-of-the-art research in low-alloy steel and can be used to guide researchers to explore and develop α-Fe based alloys with improved properties, that can be fabricated in smart and cost-effective manners.

• Journal of the Korean Chemical Society
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• v.44 no.3
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• pp.190-193
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• 2000

ab initio calculations are presented for M-Rg and M-Rg2 (M=Li, Na, Rg=He, Ar) van der Waals clusters.InternucIear distances and binding energies of LiHe, LiAr and NaAr obtained by all-electron MP2(6-311++G(3df,3pd)) method are in good agreement with experimental values. Calculated properties of LiHe$_2$, LiAr$_2$, NaHe$_2$ and NaAr$_2$ are also reported.