• Bulletin of the Korean Chemical Society
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• v.20 no.11
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• pp.1281-1287
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• 1999

The low-lying electronic states of diazirine and 3,3'-dimethyldiazirine have been studied by high level ab initio quantum chemical methods. The equilibrium geometries of the ground state and the first excited singlet and triplet states have been optimized using the Hartree-Fock (HF) and complete active space SCF (CASSCF) methods, as well as using the Møller-Plesset second order perturbation (MP2) theory and the single configuration interaction (CIS) theory. It was found that the first excited singlet state is of 1 B1 symmetry resulting from the n- π* transition, while the first excited triplet state is of 3 B2 symmetry resulting from the π- π* transition. The harmonic vibrational frequencies have been calculated at the optimized geometry of each electronic state, and the scaled frequencies have been compared with the experimental frequencies available. The adiabatic and vertical transition energies from the ground electronic state to the low-lying electronic states have been estimated by means of multireference methods based on the CASSCF wavefunctions, i.e., the multiconfigurational quasidegenerate second order perturbation (MCQDPT2) theory and the CASSCF second-order configuration interaction (CASSCF-SOCI) theory. The vertical transition energies have also been calculated by the CIS method for comparison. The computed transition energies, particularly by MCQDPT2, agree well with the experimental observations, and the electronic structures of the molecules have been discussed, particularly in light of the controversy over the existence of the so-called second electronic state.

• Bulletin of the Korean Chemical Society
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• v.17 no.8
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• pp.745-749
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• 1996

Fluorescence from the electronically excited thiophosgene (Cl2CS) in its first excited singlet state (S1) is efficiently quenched by collision. Rates of the collision-induced electronic relaxation were obtained for various vibrational levels in the S1 state by measuring the fluorescence lifetimes. We found that the relaxation process is strongly energy-dependent; the rate consistently increases by a factor of ~40 with the increase of vibrational energy from 0 to 1450 cm-1. Collision-induced intersystem crossing from the S1 to the first triplet state (T1) is attributed to the major process responsible for the electronic relaxation.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.712-716
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• 2003

The semi-diabatic potential energy surfaces (PESs) of the excited states of polyatomic molecules can be constructed for use in ab initio molecular dynamics (AIMD) studies by relying on the continuity of the electronic energy, oscillator strength, and spherical extent of an excited state along with first derivatives of these quantities as computed by using the equation-of-motion coupled-cluster (EOM-CC) method. The semidiabatic PESs of both the π → $π^*$ valence excited state and the 3s-type Rydberg state of ethylene are presented and discussed in this paper, in conjunction with some of the AIMD results we obtained for these states.

• Transactions on Electrical and Electronic Materials
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• v.18 no.5
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• pp.265-272
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• 2017

This paper presents the dynamic modeling, analysis, and control of an AC/DC/AC-assisted, self-excited induction generator connected to the grid. The dynamic model includes wind turbine models with pitch control, gear boxes, self-excited induction generators, excitation capacitance, inductive load models, controlled six-pulse rectifiers, and novel state-space models of a grid-connected inverter. The system has been simulated to verify its capabilities of buildup voltage, stator flux response, stator phase current, electromagnetic torque, and magnetizing inductance variation during both the dynamic and steady states with a variable-speed prime mover. The complete setup of the above dynamic models was simulated using MATLAB/SIMULINK.

• KIEE International Transaction on Electrical Machinery and Energy Conversion Systems
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• v.3B no.3
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• pp.139-146
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• 2003

In this paper, the steady-state operating performance analysis for the three-phase squirrel cage rotor self-excited induction generator (SEIG) driven by a variable-speed prime mover (VSPM) in addition to a constant-speed prime mover (CSPM) is presented on the basis of an effective algorithm based on its frequency-domain equivalent circuit. The operating characteristics of the three-phase SEIG coupled by a VSPM and/or a CSPM are evaluated on line processing under the condition of the electrical passive load parameters variations with simple and efficient computation processing procedure in unregulated voltage control loop scheme. A three-phase SEIG prototype setup with a VSPM as well as a CSPM is implemented for the small-scale clean renewable and alternative energy utilizations. The experimental operating characteristic results are illustrated and give good agreements with the simulation ones.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1063-1068
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• 1998

The nature of F electronic excitation energy transfer to OH- vibrational levels in KCl crystals is the exchange interaction, although the transfer process exhibits three temporally distinguishable components depending on the distance between excited F center and OH-. The critical distance as well as rate of the major energy transfer process in randomly distributed samples increases rapidly as OH- librational motions become active with temperature rise. The excited state character introduced into the OH- ground electronic state by perturbation is essential for the exchange interaction. The perturbation is brought about by the expanded electron cloud of excited F center for OH- associated to F center, whereas by librations and lattice vibrations perpendicular to the bond axis for isolated OH- . F excitation quenching efficiency by OH- is dependent on the variation of the critical distance rather than the rate as the rate is much faster than the normal F bleach recovery rate.

• Bulletin of the Korean Chemical Society
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• v.31 no.2
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• KIEE International Transactions on Power Engineering
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• v.3A no.1
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• pp.17-26
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• 2003

In this paper, the comparative steady-state operating performance analysis algorithms of the stand-alone single-phase self-excited induction generator (SEIG) is presented on the basis of the two nodal admittance approaches using the per-unit frequency in addition to a new state variable de-fined by the per-unit slip frequency. The main significant features of the proposed operating circuit analysis with the per-unit slip frequency as a state variable are that the fast effective solution could be achieved with the simple mathematical computation effort. The operating performance results in the simulation of the single-phase SEIG evaluated by using the per-unit slip frequency state variable are compared with those obtained by using the per-unit frequency state variable. The comparative operating performance results provide the close agreements between two steady-state analysis performance algorithms based on the electro-mechanical equivalent circuit of the single-phase SEIG. In addition to these, the single-phase static VAR compensator; SVC composed of the thyristor controlled reactor; TCR in parallel with the fixed excitation capacitor; FC and the thyristor switched capacitor; TSC is ap-plied to regulate the generated terminal voltage of the single-phase SEIG loaded by a variable inductive passive load. The fixed gain PI controller is employed to adjust the equivalent variable excitation capacitor capacitance of the single-phase SVC.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1511-1515
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• 2014

The multiconfiguration second-order perturbation theory (CASPT2) and complete active space self-consistent field (CASSCF) methods were employed to calculate the geometries and energy levels for the low-lying electronic states of 1,3,5-$C_6H_3Cl{_3}^+$ ion. The CASPT2 values for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were in reasonable agreement with the available experimental values. The current calculations augmented previous theoretical investigations on the ground state and assigned the low-lying excited electronic states of the 1,3,5-$C_6H_3Cl{_3}^+$ ion. The Jahn-Teller distortion in the excited electronic state for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were reported for the first time.

• Bulletin of the Korean Chemical Society
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• v.16 no.11
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• pp.1043-1045
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• 1995

The overtone of the ν2 vibrational mode in Cr(CO)6 are observed for the first time in cyclohexane and methanol at both the 266 and 213 nm excitations. The appearance of the overtones due to the displacement of the electronic excited state with respect to the ground state along the ν2 vibrational mode is interpreted in terms of wavepacket concept and molecular orbital (MO) theory. Our Raman results suggest a new interpretation for the excited state potential.