• Bulletin of the Korean Chemical Society
• /
• v.31 no.10
• /
• pp.2806-2808
• /
• 2010

The structure of 3-aminophenol $(CO_2)_1$ cluster was computationally studied both in the ground and the lowest singlet excited electronic states. The ground state structure and binding energy of the cluster was investigated using the second-order M$\ddoot{o}$ller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit. The excited state geometry of the cluster was obtained at the second-order approximate coupled cluster (CC2) level with cc-pVDZ basis set, and the $S_0-S_1$ absorption spectrum was simulated by calculating Franck-Condon overlap integral. The ground state geometry of the global minimum with a very high binding energy of 4.3 kcal/mol was found for the cluster, due to the interaction between amino group and $CO_2$ in addition to the strong $\pi-\pi$ interaction between the aromatic ring and $CO_2$. The excited state geometry shows a very big shift in the position of $CO_2$ compared to the ground state geometry, which results in low intensity and broad envelope in the Franck-Condon simulation.

• Coupled systems mechanics
• /
• v.6 no.3
• /
• pp.369-376
• /
• 2017

Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

• The Bulletin of The Korean Astronomical Society
• /
• v.37 no.2
• /
• pp.239.1-239.1
• /
• 2012

This paper presents the results of one of early sciences with Korean VLBI Network (KVN): a large fringe survey of compact radio sources at 43GHz. We established the catalog of correlated flux densities in three ranges of baseline projection lengths of 637 sources from a 43 GHz (Q-band) survey observed with the Korean VLBI Network. Of them, 623 sources have not been observed before at Q-band with VLBI. The goal of this work in the early science phase of the new VLBI array is twofold: to evaluate the performance of the new instrument that operates in a frequency range of 22--129 GHz and to build a list of objects that can be used as targets and as calibrators. We have observed the list of 799 target sources with declinations down to $-40{\circ}$. Among them, 724 were observed before with VLBI at 22 GHz and had correlated flux densities greater than 200 mJy. The overall detection rate is 78%. The detection limit, defined as the minimum flux density for a source to be detected with 90% probability in a single observation, was in a range of 115--180 mJy depending on declination. However, some sources as weak as 70 mJy have been detected. Of 623 detected sources, 33 objects are detected for the first time in VLBI mode. We determined their coordinates with the median formal uncertainty 20 mas. The results of this work set the basis for future efforts to build the complete flux-limited sample of extragalactic sources at frequencies 22 GHz and higher at 3/4 of the celestial sphere.