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Yamaguchi, Makoto; Taguchi, Mitsumasa
no journal, ,
Electronic structure calculation of chlorine radical anion (Cl
) was performed. Calculated values of the vibrational frequency and the dissociation energy in the ground state as well as the 
-
transition energy and the oscillator strength showed in good agreement with the experimental values. Solvent effects on the vibrational frequency and the transition energy were quantitatively reproduced by the polarizable continuum model.
Ikuta, Tomoya; Itakura, Ryuji; Hosaka, Koichi*; Akagi, Hiroshi; Yamanouchi, Kaoru*; Kannari, Fumihiko*; Yokoyama, Atsushi
no journal, ,
When ethanol molecules are irradiated with an intense UV pulse (400 nm, 100 fs, 15
33 TW/cm
), channel-specific photoelectron momentum images correlated with CH
OH
, CH
OH, CHOH, and CH show different features, suggesting that different electronic and vibrational state distributions are prepared upon the ionization for the respective product ion channels. Basically, the electronic ground state and the first electronically excited state are prepared upon the ionization, and then the subsequent interaction between the ion and the laser field takes place, leading to the respective reaction channels.
Akagi, Hiroshi; Otobe, Tomohito; Itakura, Ryuji; Hosaka, Koichi*; Yamanouchi, Kaoru; Yokoyama, Atsushi
no journal, ,
In the present work, ethanol molecules are irradiated with a circularly-polarized intense laser field (I = 1.4 
10
W/cm), and the produced electron and ion are measured in coincidence. The channel-specific photoelectron spectra correlated with the C-C and C-O dissociation channels are similar to that correlated with the parent ion, showing the series of distinctive ATI peaks. These are the signature representing that the electronic ground state of parent ions is initially prepared upon the ionization, and then, the subsequent electronic excitation leading to the C-C or C-O dissociation takes place within the same laser pulse. For the linear polarization with similar laser field intensity (1.7 10 W/cm), the ATI series is also observed, but less pronounced. This means that the electronic excitation of the parent ion is more efficiently induced in the circularly polarized laser field than in the linearly polarized one.
Shiga, Motoyuki; Fujisaki, Hiroshi*
no journal, ,
This result is an application study of quantum first-principles calculation method on hydrogen-bonded systems developed during the mid-term plan of CCSE. In this talk, I will suggest a new methodology of calculating free energy curves of quantum systems by combining ab initio path integral method and string method. This is one of the ways to apply the idea of intrinsic reaction coordinate to quantum systems, and it is expected to be useful for the analysis of proton and deutron transfer reactions.
radical ions produced in irradiated solid parahydrogenKumada, Takayuki; Shimizu, Yuta*; Kumagai, Jun*
no journal, ,
We newly observed 50 small but sharp electron spin resonance lines of and its isotopes in irradiated solid parahydrogen. These lines are assigned as H ion radicals and its isotops throughout comparison with theoretical calculations. This finding shows that, although magic number of odd-membered (closed shell) hydrogen ion is 3, that of even-membered (open shell) one is 6. We also observed a breaking of parity and isotope substitution reactions.
Otobe, Tomohito; Yabana, Kazuhiro*; Iwata, Junichi*
no journal, ,
We simulates the electron dynamics and the excitation under intense laser irradiation in crystalline diamond. We found that the electron oscillation reflects the electron excitation process such as multiphoton absorption and tunnel effect. This result indicated that we can detect the excitation process directly by the ultrafast probe of laser excited material.
Murakami, Hiroshi; Nishi, Takaki*; Toyota, Yuji*; Ono, Masato
no journal, ,
no abstracts in English
Kurosaki, Yuzuru; Ichihara, Akira; Yokoyama, Keiichi
no journal, ,
no abstracts in English