Buscar
Mostrando ítems 1-10 de 222
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
(American Institute of Physics, 2014-10-15)
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare ...
Erratum: Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2010-12)
The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...
Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
(American Chemical Society, 2010-02)
In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical ...
Analysis of isotope effects in NMR one-bond indirect nuclear spin-spin coupling constants in terms of localized molecular orbitals
(Royal Society Of Chemistry, 2009-03)
We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected ...
Considering a mixed atomic basis set composed of only 1s STO and 1s GTO in molecular calculations
(Leon Publications, 2019-03)
An atomic basis set composed of only 1s orbitals is introduced, for molecular calculations in the HartreeFock-LCAO approximation. The 1s Slater Type Orbitals are located at the nuclei and the 1s Gaussian Type Orbitals can ...
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
(John Wiley & Sons Inc, 2020-02)
A systematic characterization of the frontier molecular orbitals (FMO) of gas-phase prenucleation complexes between H2SO4 and other molecules present in the atmosphere (NH3, H2O, (CH3)OH, HF, (CH3)2PH, (CH3)SH) is carried ...
QED effects on individual atomic orbital energies
(American Institute of Physics, 2018-04)
Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with ...
An orbital localization criterion based on the theory of "fuzzy" atoms
(John Wiley & Sons Inc, 2006-12)
This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of ...
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
(John Wiley & Sons Inc, 2018-07)
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of ...