T. Yoshimoto

One approach to the control of intramolecular hydrogen transfer

Abstract One approach using the counterintuitive pulse sequence (CPS) is presented to control the intramolecular hydrogen transfer. We have applied the asymmetric double-well model to the substituted malonaldehyde and have shown the complete population transfer from one local minimum state to another one through the barrier using CPS. We also have found in our simulation that the high product yield is robust with respect to the changes of the laser parameters. The mechanism of the population transfer is elucidated with our approach with the Huckel theory in a systematic and pictorial way.

Laser control of proton motion in malonaldehyde molecule

Abstract Malonaldehyde and its derivatives with an intramolecular hydrogen bond are very interesting molecules theoretically and experimentally to investigate the proton tunneling in polyatomic systems. In this study, we applied the stimulated Raman adiabatic passage method to realize efficiently the laser induced proton transfer of 1-methylmalonaldehyde, where a two-dimensional (2D) model potential is used to describe the proton motion. Namely, we performed the 2D simulations taking into account not only the reaction coordinate of proton motion, but also the O–O stretching mode, and analyzed an important role of a heavy atom mode in the proton motion of hydrogen bond in detail.

Theoretical study on magnetic structures of noncollinear magnets

The valence energy of Ru 2 O and Ru 2 is calculated for several spin multiplicity by the Hartree-Fock theory and the density functional theory. The noncollinear spin structure is also calculated for the H 3 molecule at the equilateral triangle by the variational Monte Carlo method using the general spin orbital.

Theoretical Study on Local Backbone Dynamics of Cupredoxin

The backbone dynamics of azurin has been observed by 3.0 ns molecular dynamics simulation at 300K. The local correlation function and the spectral density are derived form the torsion and bending motion of NH bond existed in peptide plane of protein. We have presented the square order parameter S2 which is comparable value with NMR experiment.

Theoretical Study on Vibrational Dynamics of Cupredoxin

Azurin is a relatively small metalloprotein of the mononuclear blue copper protein found in plants and bacteria. In this study, we investigate the vibrational motion of the active site of azurin by molecular dynamics (MD) calculations and estimatethe Resonance Raman(RR) spectrum of azurin from the analysis of the time correlation function, and compare the experimentally measured RR spectrum with one obtained from MD calculations.

Analysis of adiabatic population transfer in multilevel systems by Hückel model

We applied our pictorial approach using the fundamental concept of the Huckel molecular orbital theory to the population inversion in the multilevel systems by the straddling-STIRAP (S-STIRAP). We showed that the mechanism of the population inversion in the multilevel system may be easily understood by our approach. It is also shown that our approach is useful to understand that the condition required for the laser frequency in the delayed pulse sequence is different for the even- and odd-level systems.

Theoretical Study On Photoexcited States Of Strongly Correlated Electron Systems

We investigate the oxygen rearrangement model by using a cluster model of the copper oxide. The potential energy surface is estimated by the semiempirical molecular orbital calculation (AM1). We discuss the jumping of oxygen ions in the Cu‐O chain in relation to the possibility of the laser control of the oxygen ion.

Estimation of transfer matrix of AgO system

The transfer matrices of AgO 2 plane and Ag 2 O 6 chain are estimated by using the restricted open-shell B3LYP method. For AgO 2 plane, the charge transfer energy j between two sites is compared with that of CuO 2 plane. For Ag 2 O 6 chain, the band structures are estimated by changing value of j , and the conductivity of this chain is discussed in relation to the superconductivity from the analysis of band structures. silver oxide transfer energy superconductivity

Theoretical study on exciton molecule in two-dimensional systems

We investigate exciton molecules in two-dimensional systems by Greens function Monte Carlo method. We discuss the exciton molecules in the system in relation to dendrimeric systems and Bose-Einstein condensates.

Theoretical study on van der Waals and charge transfer interactions between molecules

The van der Waals and charge transfer interactions between molecules are investigated by ab initio quantum chemical calculations on simple model systems with both types of interaction. In the charge transfer model, two fragments were found to be much closer than in the van der Waals model.