Open AccessAb initio calculations of nuclear quadrupole resonance frequencies in trichloroacetyl halides: a comparison of DFT and experimental data
Author(s) -
Fumitatsu Iwase
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab76b7
Subject(s) - nuclear quadrupole resonance , quadrupole , ab initio , ab initio quantum chemistry methods , chemistry , resonance (particle physics) , halide , density functional theory , atomic physics , bond length , molecular physics , nuclear magnetic resonance , computational chemistry , physics , molecule , inorganic chemistry , organic chemistry