• 한국에너지공학회:학술대회논문집
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• 한국에너지공학회 1996년도 추계학술발표회 논문집
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• pp.18-28
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• 1996

The outer-most electrons of metal atoms and the remaining valence electrons of any molecular atoms make three-dimensional crystallizing $\pi$-bondings. The rotating electrons on the three-dimensional crystallizing $\pi$-bonding orbitals of atoms make $\pi$-far infrared rays. Longitudinal wave is a propagation of a bundle of $\pi$-far infrared rays, which are produced by a dynamic impact on a solid bar. The $\pi$-far infrared rays make three-dimensional crystallizing $\pi$-bondings in the material, which reproduce the same $\pi$-far infrared rays. If a current signal is input into water molecules under a given electric potential field with $\pi$-far infrared rays (input information), the signal can be amplified because the $\pi$-far infrared rays make the $\pi$-bondings, which reduce electric resistance. The three-dimensional crystallizing $\pi$-bondings can induce normal electrons to move from one orbital to next one with a aid of potential electric field. Quantum Resonance Spectrometer is composed of tesla coil absorbing $\pi$-far infrared rays, tesla coil emitting varying electromagnetic waves signal generator, signal storage, human body amplifier, signal analyzer and data indicator. The absorbing tesla coil making varying magnetic field and downward and upward electric field, which resonates the $\pi$-far infrared rays coming out from specimen and absorbs them. The modulated current signal from the input square signal can generate and emit varying electromagnetic waves from the tesla coil. The varying electro-magnetic waves make the three-dimensional crystallizing $\pi$-bondings and the $\pi$-far infrared rays in the water molecules.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• 대한화학회지
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• 제53권3호
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• pp.266-271
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• 2009

고체 화합물 La7Os4C9 속에 있는 [Os4C9]21‑ 사슬의 전자구조와 화학결합을 extended Hückel 계산 결과에 의해서 논의하였다. 탄소 원자는 물론 (C2)2‑ 분자의 결합 특성은 비교적 큰 Os-C 상호작용을 나 타내었고 특히 (C2)2‑ 분자의 결합길이 증가는 Fermi level 바로 아래에 Os-C2(1 πg) 결합 밴드의 존재로 인 해서 반결합 1πg 오비탈에 부분적인 전자점유가 일어나기 때문인 것으로 해석된다.

• Bulletin of the Korean Chemical Society
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• 제10권6호
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• pp.504-509
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• 1989

The effect of oxygen-deficiency on the charge distributions and orbital energies for small copper oxide clusters representing the superconducting materials $YBa_2Cu_3O_x (6{\leq}x{\leq}7)$ were investigated by the extended Huckel molecular orbital (EHMO) method with the tight-binding model. Our calculations show +3 oxidation state of Cu(1) in the $CuO_3$ chain and +2 or +1 of Cu(2) in the $CuO_2$ layers for $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 (or +5), while for $YBa_2Cu_3O_6$ +1 oxidation state of Cu(1) and +3 (or +2) of Cu(2) in the $CuO_2$ layers with the nominal charge of $Cu_3$ = +7 (or +5). For $Cu_3O_{12}$ cluster representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 the Cu(2) $d_{{x^2}-{y^2}}$ orbitals in the $CuO_2$ layers is a typical Jahn-Teller $d^9$ system with the partial hole and the Cu(1) $d_{{_z2}-{_y2}}$ orbital in the $CuO_3$ chain contains hole occupancy. For $Cu_3O_{10}$ cluster representing $YBa_2Cu_3O_6$ with the nominal charge of Cu = +5 the orbital character of the highest partially occupied MO (HPOMO) and the lowest completely unoccupied MO (LCUMO) of $Cu_3O_{12}$ representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 is reversed, and the character of Cu(1) $d{{x^2}-{y^2}}$ orbital of LCUMO of the $Cu_3O_{12} $cluster is vanished. It is suggested that the local crystal field environment of Cu(1) by the oxygens in the Cu(1) chain may play a vital role in conductivity and superconductivity, either alone or through cooperative electronic coupling with the Cu(2) layers in $YBa_2Cu_3O_7.$.