Sentence examples for molecular orbital model from inspiring English sources
Further, compounds were minimized using GAMESS [36] RM1 semi-empirical molecular orbital model.
The transient photocurrents are discussed in terms of a qualitative molecular orbital model.
The material identification of a primitive grain is possible by comparing the measured χDIA with published values; an intrinsic χDIA value is assigned to a material according to a molecular orbital model.
In a Hartree Fock molecular orbital model, this implied that excitation was to an orbital perpendicular to the plane of the molecule.
Optimal molecular geometry and the barrier to internal phenyl rotation were obtained from ab initio molecular orbital calculations of model compounds of poly p-phenylene benzobisthiazole).
First principles molecular orbital calculations using model clusters reveal that substituted Ge and Ti ions have strong covalent bonds with neighboring oxygen ions than Zr ion.
We report results of first-principles molecular orbital calculations on model clusters of graphite (C24), alkali graphite intercalation compounds (MC48: M Li, Na, K, Rb, Cs), fullerene (C60), and fluorinated fullerenes (C60Fx,: x = 18, 36, 48).
The activation energies (Ea) for both PTT and PBT thermal chain cleavage are similar to the reported Eas for poly ethylene terephthalate) [PET] degradation, which is further supported by semi-empirical molecular orbital calculations on model compounds.
The molecular orbital (MO) calculation models support the discussions on the electronic substituent effect of the PEsI main chains.
Families of partially overlapping, partially incompatible models such as the valence bond, molecular orbital, and semi-empirical models are used to explain and predict molecular structure and reactivity.
Chemissian ver.4.38 computational software was used to model molecular orbital energy level diagrams, electron density maps as well as determine the band gap energies of frontier orbitals (HOMO LUMO) [9, 10] for the selected tobacco alkaloids.
