Theoretical analysis of electronic structure for the chemical bonding of Pu and Am in MgO

Tanaka, Kumiko; Hirata, Masaru; Sekine, Rika*

Journal of Nuclear and Radiochemical Sciences, 5(2), p.27 - 31, 2004/12

https://doi.org/10.14494/jnrs2000.5.27

The relativistic discrete-variational Dirac-Fock-Slater (DV-DFS) method was performed to investigate the electronic structure of MgO doped with Pu or Am atoms. The differences between these systems, in particular, the participation of d-electrons and f-electrons in chemical bonding, were clarified by calculating their electronic structures. Substitution of actinide atoms was found to result in the effective charges of MgO becoming smaller, with a large charge transfer occurring as far as the second layer. It was also found that the bonding feature between the center atom and the surrounding oxygen atoms was extended to lower energy in the case of actinide (An) substituted systems. Moreover, the bonding characteristics were assigned; a bonding interaction for An6d-O2p and an anti-bonding for An5f-O2p near the HOMO level. These complex effects were found to dominate the strength of the covalent bonding between MgO and actinide atoms.

Fluoride complexation of element 104, rutherfordium

Haba, Hiromitsu*; Tsukada, Kazuaki; Asai, Masato; Toyoshima, Atsushi; Akiyama, Kazuhiko; Nishinaka, Ichiro; Hirata, Masaru; Yaita, Tsuyoshi; Ichikawa, Shinichi; Nagame, Yuichiro; et al.

Journal of the American Chemical Society, 126(16), p.5219 - 5224, 2004/04

https://doi.org/10.1021/ja031824u

Fluoride complexation of element 104, rutherfordium (Rf), produced in the Cm(O,5n)Rf reaction has been studied by anion-exchange chromatography on an atom-at-a-time scale. The anion-exchangechromatographic behavior of Rf was investigated in 1.9-13.9 M hydrofluoric acid together with those of the group-4 elements Zr and Hf produced in the O-induced reactions on Ge and Gd targets, respectively. It was found that the adsorption behavior of Rf on anion-exchange resin is quite different from those of Zr and Hf, suggesting the influence of relativistic effect on the fluoride complexation of Rf.

Many-electron dynamics of a Xe atom in strong and superstrong laser fields

Yamakawa, Koichi; Akahane, Yutaka; Fukuda, Yuji; Aoyama, Makoto; Inoue, Norihiro*; Ueda, Hideki; Utsumi, Takayuki*

Physical Review Letters, 92(12), p.123001_1 - 123001_4, 2004/03

https://doi.org/10.1103/PhysRevLett.92.123001

We report on detailed investigations of ionization dynamics of a Xe atom exposed to intense 800-nm pulses of 20-fs duration in the extensive intensity range from 10 to 10 W/cm. Ion yields of Xe to Xe were observed as a function of laser intensity and compared with the results from a single active electron based Ammosov-Delone-Krainov model. Unexpected ionization probabilities for lower charge states and also no interplay between the inner- and outer-shells by screening are inferred. Suppression of nonsequential ionization towards higher intensity and few optical cycle regimes is also proved.

Ionization dynamics of a xenon atom in super-strong laser fields

Yamakawa, Koichi; Akahane, Yutaka; Fukuda, Yuji; Aoyama, Makoto; Inoue, Norihiro*; Ueda, Hideki; Utsumi, Takayuki*

JAERI-Research 2003-030, 14 Pages, 2003/12

JAERI-Research-2003-030.pdf:0.75MB

We report on detailed investigations of ionization dynamics of a xenon atom exposed to intense 800-nm pulses of 20-fs duration in the extensiveintensity range from 10 to 10W/cm.Ion yields of Xe to Xe were observed as a function of laser intensity and compared with the results from a single active electron(SAE) based Ammosov-Delone-Krainov(ADK) model.Unexpected ionization probabilities for lower charge states and also no interplay between the inner-and outer-shells by screening are inferred.Suppression of nonsequential ionization towards higher intensity and few optical cycle regimesis also proved.

Super strong field ionization of atoms by 10 Wcm, 10 Hz laser pulses

Yamakawa, Koichi; Akahane, Yutaka; Fukuda, Yuji; Aoyama, Makoto; Ma, J.; Inoue, Norihiro*; Ueda, Hideki; Kiriyama, Hiromitsu

Journal of Modern Optics, 50(15-17), p.2515 - 2522, 2003/10

https://doi.org/10.1080/09500340308233581

no abstracts in English

Molecular-dynamics simulations of gold clusters

Bastug, T.; Hirata, Masaru; Varga, S.*; Fricke, B.*; Erkoc, S.*; Mukoyama, Takeshi*

Advances in Quantum Chemistry, Volume 37, p.353 - 364, 2001/00

https://doi.org/10.1016/S0065-3276(00)37025-3

no abstracts in English

Plasma behavior confined on high-Tc superconducting tube

Yamauchi, Toshihiko; Matsuzawa, Hidenori*; Mikami, Koji*; Ishikawa, Junichi*

Proceedings of International Conference on Phenomena in Ionized Gases (25th ICPIG), p.295 - 296, 2001/00

no abstracts in English

Electronic structure and geometry optimization of hexavatent plutonyl nitrate by the relativistic density functional calculation

Hirata, Masaru; Bastug, T.; Tachimori, Shoichi

Nihon Genshiryoku Gakkai-Shi, 42(10), p.1104 - 1108, 2000/10

https://doi.org/10.3327/jaesj.42.1104

no abstracts in English

Chromatographic studies of rutherfordium (element 104) with tributylphosphate

Brchle, W.*; Eichler, B.*; Gggeler, H. W.*; Guenther, R.*; Jger, E.*; Jost, D.*; Kratz, J. V.*; Nagame, Yuichiro; Paulus, W.*; Pershina, V.*; et al.

Proceedings of 1st International Conference on the Chemistry and Physics of the Transactinide Elements, 3 Pages, 1999/00

no abstracts in English

Relativistic effects in transverse flow in the molecular dynamics framework

Maruyama, Tomoyuki*; Niita, Koji*; Maruyama, Toshiki; Chiba, Satoshi; Nakahara, Yasuaki; Iwamoto, Akira

Progress of Theoretical Physics, 96(1), p.263 - 268, 1996/07

https://doi.org/10.1143/PTP.96.263

no abstracts in English