Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Yukiumi Kita"'
Publikováno v:
Chemical Physics Letters. 787:139263
A backflow (BF) transformation was applied to a vibrational self-consistent field wavefunction, which is the mean-field approximation in an anharmonic vibrational structure theory. We tested its effectiveness on the H2O molecule using quantum Monte C
Autor:
Masanori Tachikawa, Yukiumi Kita
Publikováno v:
Chemical Physics Letters. 482:201-206
Characteristic features of the positron binding properties for F − (H 2 O) n and Cl − (H 2 O) n ( n = 0–3) clusters are elucidated by implementation of the energy gradient of the positron-attached complexes with respect to the nuclear coordinat
Autor:
Masanori Tachikawa, Umpei Nagashima, Yurika Yamada, Yukiumi Kita, Kazuhiro Egashira, Kenta Hongo
Publikováno v:
Chemical Physics Letters. 555:84-86
We have first performed ‘gold-standard’ CCSD(T) calculations of the chromium dimer cation using a cc-pVQZ basis set in order to elucidate its electronic structures, especially for identification of its ground-state term. Our CCSD(T)/cc-pVQZ calcu