Content:
Contributors
Pages xi-xiii

Preface
Pages xv-xvi
H. Adachi, M. Uda, R. Sekine

Theoretical analysis of X-ray and electron spectra by DV-Xα method Original Research Article
Pages 1-29
Hirohiko Adachi

Extended analysis of satellite structures in particle induced X-ray emission spectra using molecular orbital calculations Original Research Article
Pages 31-55
U. Uda

XANES spectral changes for discotic liquid crystals of bis[1,2-bis(3,4-dioctyloxyphenyl) ethanedione dioximato]Ni(II) Original Research Article
Pages 57-68
Mitsutoshi Yokomizo, Tsutomu Kurisaki, Toshio Yamaguchi, Hisanobu Wakita, Yoshio Oka-Inagaki, Kazuchika Ohta

Separation of the effects of charge transfer, covalency and electron correlations on the multiplet structure of ruby based on first-principles cluster calculations Original Research Article
Pages 69-83
Kazuyoshi Ogasawara, Masateru Yamamoto, Takugo Ishii, Hidenori Ida, Hirohiko Adachi, Isao Tanaka

First-principles calculation for multiplet structure of emerald Original Research Article
Pages 85-96
Takugo Ishii, Kazuyoshi Ogasawara, Yukiko Ito, Isao Tanaka, Hirohiko Adachi

The effect of intrinsic trigonal distortion on the multiplet structures of ruby and emerald Original Research Article
Pages 97-110
Yukiko Ito, Isao Tanaka, Takugo Ishii, Kazuyoshi Ogasawara, Hirohiko Adachi

Assignment of Ce XANES spectra for CeO₂ and CeO_1.75 and effect of oxygen vacancy Original Research Article
Pages 111-125
Hirohide Nakamatsu, Takeshi Mukoyama

CO shakeup calculations with the DV-Xα method Original Research Article
Pages 127-137
Akio Shigemi, Hirohide Nakamatsu, Takeshi Mukoyama, Shigero Ikeda

$K\beta K\alpha$ x-ray intensity ratios in 3d elements by photoionization and electron-capture decay Original Research Article
Pages 139-151
Takeshi Mukoyama, Kazuo Taniguchi, Hirohiko Adachi

A structural study of dibromo(1,4,8,11-tetraazacyclotetradecane)copper(II) and diaqua(1,4,8,11-tetraazacyclotetradecane)copper(II) difluoride four hydrate complexes in crystal and in aqueous solution by X-ray absorption near edge structure measurements and DV-Xα calculations Original Research Article
Pages 152-161
Shuji Matsuo, Toshio Yamaguchi, Hisanobu Wakita

A method of incorporating the composition into the calculation of the O K_a X-ray emission spectrum of the glassy state SiO₂Na₂O binary slag with the DV-Xα molecular orbital calculation Original Research Article
Pages 163-177
Masao Morishita, Koichiro Koyama, Tadayoshi Kikko, Masahiko Morinaga, Hirohiko Adachi

The electronic states in Ca-doped BaTiO₃ ceramics Original Research Article
Pages 179-191
Myung Chul Chang, Soo-Chang Yu

Characteristics of electronic structures in hydrogen storage alloys Original Research Article
Pages 193-212
Hiroshi Yukawa, Masahiko Morinaga

Application of DV-Xα calculations in ceramics science Original Research Article
Pages 213-227
Isao Tanaka

Prediction of change in the work functions due to stacking faults in Mg, Ti, Co, Cu and Zn Original Research Article
Pages 229-235
Y. Fujimoto, M. Uda

Analysis of chemical bond in metal clusters: I. Alkali metal and alkaline earth metals Original Research Article
Pages 237-254
Rika Sekine, Kumiko Tanaka, Jun Onoe, Kazuo Takeuchi, Hirohide Nakamatsu

Electronic structure calculations to determine the effects of impurities on ceramic properties Original Research Article
Pages 255-270
Kimichika Fukushima

Embedded cluster models for electronic states of silicate glasses Original Research Article
Pages 271-290
Y. Kowada, D.E. Ellis

Electronic structure of Ti₄O₇ using DV-Xα cluster calculation method Original Research Article
Pages 291-300
Hyunju Chang, Jae Do Lee

The electronic structures of graphite and fullerene, and their compounds Original Research Article
Pages 301-309
Shinji Kawasaki, Fujio Okino, Hidekazu Touhara, Ning Liu, Toyohisa Nakajima

Atomic-number dependence of relativistic effects on chemical bonding Original Research Article
Pages 311-323
Jun Onoe

Relativistic density functional calculations for potential energy curves of uranyl nitrate hydrate Original Research Article
Pages 325-333
Masaru Hirata, Turgut Bastug, Shoichi Tachimori, Rika Sekine, Jun Onoe, Hirohide Nakamatsu

Electronic structures and chemical bonding of actinyl nitrates dihydrates Original Research Article
Pages 334-350
Masaru Hirata, Shoichi Tachimori, Rika Sekine, Jun Onoe, Hirohide Nakamatsu

Molecular-dynamics simulations of gold clusters Original Research Article
Pages 353-364
Turgut Baştuğ, Masaru Hirata, Sven Varga, Burkhard Fricke, Şakir Erkoç, Takeshi Mukoyama

Bond index and energy partition method for DV-Xα Original Research Article
Pages 365-374
Katsurni Nakagawa

On role of the 3d atomic orbital in the chemical bonding of sulfur fluorides Original Research Article
Pages 375-383
Kumiko Tanaka, Rika Sekine, Jun Onoe, Hirohide Nakamatsu

Index
Pages 385-393