Art

J-GLOBAL ID：200902228280509496   Reference number：08A0926212

Revised model core potentials for second-row transition metal atoms from Y to Cd

YからCdまでの第二列遷移金属原子の修正モデルコアポテンシャル

Author (9)： OSANAI You (Fac. of Pharmaceutical Sciences, Aomori Univ., Aomori 030-0943, JPN) ,  SOEJIMA Eiko (Graduate School of Engineering Sciences, Kyushu Univ., 6-1 Kasuga Park, Fukuoka 816-8580, JPN) ,  NORO Takeshi (Div. of Chemistry, Graduate School of Sci., Hokkaido Univ., Sapporo 060-0810, JPN) ,  MORI Hirotoshi (Ocha-dai Academic Production, Div. of Advanced Sciences, Ochanomizu Univ., 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, JPN) ,  MORI Hirotoshi (JST-CREST, Kawaguchi 332-0012, JPN) ,  MON Ma San (Graduate School of Engineering Sciences, Kyushu Univ., 6-1 Kasuga Park, Fukuoka 816-8580, JPN) ,  KLOBUKOWSKI Mariusz (Dep. of Chemistry, Univ. of Alberta Edmonton, Alberta, Canada T6G 2G2) ,  MIYOSHI Eisaku (Graduate School of Engineering Sciences, Kyushu Univ., 6-1 Kasuga Park, Fukuoka 816-8580, JPN) ,  MIYOSHI Eisaku (JST-CREST, Kawaguchi 332-0012, JPN)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 463  Issue： 1-3  Page： 230-234  Publication year： Sep. 22, 2008 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： hard-core potential ,  *transition metal ,  correlation function ,  *ab initio molecular orbital method ,  basis set ,  electronic structure ,  spectroscopic constant ,  excitation energy ,  computation model ,  Hartree-Fock method ,  prediction technique ,  prediction error ,  performance evaluation ,  valence

JST classification (2)： Physical chemistry in general  (CB01010X) ,  Electronic structure of atoms in general  (BH02010V)

Terms in the title (3)： Cd ,  遷移 ,  金属原子