Category: update info

Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes

Phys. Chem. Chem. Phys., 19, pp.24769-24791 (2017). DOI: 10.1039/C7CP03850J The fictitious spin-1/2 Hamiltonian approach is the putative method to analyze the fine-structure/hyperfine ESR spectra of high spin metallocomplexes having sizable zerofield splitting (ZFS), thus giving salient principal g-values far from around g = 2 without explicitly providing their ZFS parameters in most cases. Indeed, the significant departure of the g-values from g = 2 is indicative of the occurrence of their high spin states, but naturally they never agree with true g-values acquired by quantum chemical calculations such as sophisticated DFT or ab initio MO calculations. In this work, we propose facile approaches to determine the magnetic tensors of high spin metallocomplexes having sizable ZFS, instead of performing advanced high-field/high-frequency […]

Synthesis and Magnetic Properties of Trioxytriphenylamine Dimers in Di(radical cationic) States

Chem, Eur. J., accepted (2017). DOI: 10.1002/chem.201703220   Three structural isomers of trioxytriphenylamine (TOT) dimers, 4,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (4), 3,3”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (5), and 3,4”’-bis(2,2′:6′,2″:6″,6-trioxytriphenylamine) (6) were prepared and their electronic and magnetic properties in the di(radical cationic) states were investigated. The X-ray crystal structure analysis demonstrated that the TOT moieties of all the di(radical cation)s have planar structures similar to that of the structure of the parent TOT radical cation 3+. The UV-vis spectrum of the di(radical cation) showed characteristic absorptions depending on the connecting pattern. Thus, in the long wavelength region (600-900 nm), 4-2+ exhibited strong and broad characteristic absorptions, while compounds 5-2+ and 62+ exhibited weak absorptions. Notably, in the 450-600 […]

The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers

[English] 平成29年3月29-30日に、大阪市立大学で “Quantum Chemistry on Quantum Computers” に関する第4回国際セミナーを開催します。 皆様のご参加をお待ちしております。 Joint WS on AI Applications to Univ. Education/Administration and QC/QCC-on-QCs: Quantum Algorithm 2017 (International OCU Chemistry/Molecular materials Science Seminar: The 4th WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers) 日時:2017年3月29日(水)、30日(木) 場所:大阪市立大学 高原記念館 海外招待講演者及び講演題目等の詳細はこちら 連絡先:佐藤和信(大阪市大院理 sato@sci.osaka-cu.ac.jp)

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules

J. Phys. Chem. A 120, pp.6459-6466 (2016). DOI: 10.1021/acs.jpca.6b04932 Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of openshell molecules, based on the addition theorem of […]

Adiabatic Quantum Computing with Spin Qubits Hosted by Molecules

Phys. Chem. Chem. Phys., accepted. DOI:10.1039/C4CP04744C  A molecular spin quantum computer (MSQC) requires electron spin qubits which pulse-based electron spin/magnetic resonance (ESR/MR) techniques can afford to manipulate for implementing quantum gate operations in open shell molecular entities. Importantly, nuclear spins which are topologically connected, particularly in organic molecular spin systems are client qubits, while electron spins play a role of bus qubits. Here, we introduce the implementation for an adiabatic quantum algorithm, suggesting the possible utilization of molecular spins with optimized spin structures for MSQCs. We exemplify the utilization of an adiabatic factorization problem of 21, comparing with the corresponding nuclear magnetic resonance (NMR) case. Two molecular spins are selected: One […]