[12–16]. A semi-empirical molecular orbital calculation on model structures (polyaromatic hydrocarbons such as C24H12, B2C22H12, N2C22H12, etc.) gave the following results. The substitution of boron into carbon networks creates an electronacceptor levelin a energy region lower than that for ...
In this paper, we discuss the theoretical and experimental aspects of molecular orbital tomography in N-2 and investigate the influence of multi-channel ionization on the orbital imaging. By analyzing the harmonics' spectral phase as a function of the driving laser intensity, we address two ...
We have performed DV-Xα molecular orbital calculations for XANES of the N2 and CrO42- species to confirm our conclusions concerning the origin of shape resonances reported before. The theoretical spectra in the present work are in good agreement with the experimental spectra. Shape resonances for...
Molecular orbital (MO) theory predicts theO22+(a +2 CHARGE) ion has a bound order of ? Bond Order: The bond order of a certain species is determined by writing the molecular orbital configuration of that species which helps in determining the number of bonding and...
www.nature.com/scientificreports OPEN received: 22 April 2016 accepted: 15 September 2016 Published: 30 September 2016 Observation of orbital two-channel Kondo effect in a ferromagnetic L10-MnGa film Lijun Zhu1,2, Georg Woltersdorf2 & Jianhua Zhao1 The experimental existence and stability ...
It has been demonstrated on other surfaces that once molecular orbitals are resolved by STM, many chemical reaction mechanisms and inherent electronic properties of single molecules can be directly and reliably elucidated9–13. However, orbital resolution is rather difficult to achieve because of the ...
首先建立了气体放电等离子体发射光谱测量系统,获得了NO/N2和纯N2气体放电的发射光谱,然后用自洽场分子轨道从头计算法得到了N2基态和激发态分子轨道模型。 3. The obtained molecular orbital ratio shows a wid. 得到的分子轨道比率显示了 σ-轨道和 π-轨道之间的明显分离 ,π-轨道大部分存在于HOMO-和 L U MO...
Molecular orbitals are computed using the linear combination of atomic orbitals (LCAO) technique, where the value of Ψ for each atom is added before the result is squared to produce Ψ2. Introduction Schrödinger's Equation is converted from the traditional form HΨ = EΨ in spherical ...
In our scheme, the molecular continuum states are described by a Coulomb wave function instead of the PW approximation. With CCMOT, the reconstructed orbital is demonstrated to agree well with the theoretical prediction and retain the main features of the HOMO of N2. Compared to the PW ...
In this frame, as the collision partners approach each other, the atomic orbitals evolve into the molecular orbitals and some atomic levels may turn into two or more molecular levels6,7. When a vacancy participates in such an interaction, an electron in a low-lying level may be promoted to...