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Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Author(s) -
Ishimoto Takayoshi,
Tachikawa Masanori,
Nagashima Umpei
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22069
Subject(s) - fragment molecular orbital , molecular orbital , kinetic isotope effect , deuterium , proton , chemistry , isotope , hartree–fock method , quantum , computational chemistry , atomic physics , molecule , physics , nuclear physics , quantum mechanics , organic chemistry
We present the methodology and applications of multicomponent molecular orbital (MC_MO) method, which can take into account of the quantum effect of light particles, such as proton and deuteron, directly. We summarize the equations of the MC_MO method at the Hartree–Fock (HF) level and beyond the HF. The methodology of the MC_MO with fragment molecular orbital (FMO) method for large molecular systems is also described. We discuss the development of nuclear basis function based on the GTF, which is used in MC_MO and FMO‐MC_MO calculations. We present the applications of MC_MO and FMO‐MC_MO method for the analysis of geometrical isotope effect and kinetic isotope effect induced by H/D isotope effect. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009