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molecular modeling

Molecular modeling is the investigation of molecular structures and properties using computational chemistry and graphical visualization techniques in order to provide a plausible three-dimensional representation under a given set of circumstances.

Source:

PAC, 1997, 69, 1137 (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1147

molecular nucleation

in polymers

The initial crystallization of a small portion of a macromolecule, after which further crystallization is thermodynamically favoured. Molecular nucleation may give rise to a new crystal or increase the size of a pre-existing one.

Source:

Purple Book, p. 85

molecular orbital

A one-electron wavefunction describing an electron moving in the effective field provided by the nuclei and all other electrons of a molecular entity of more than one atom. Such molecular orbitals can be transformed in prescribed ways into component functions to give 'localized molecular orbitals'. Molecular orbitals can also be described, in terms of the number of nuclei (or 'centres') encompassed, as two-centre, multi-centre, etc. molecular orbitals, and are often expressed as a linear combination of atomic orbitals. An orbital is usually depicted by sketching contours on which the wavefunction has a constant value (contour map) or by indicating schematically the envelope of the region of space in which there is an arbitrarily fixed high (say 96%) probability of finding the electron occupying the orbital, giving also the algebraic sign (+ or −) of the wavefunction in each part of that region.

Source:

PAC, 1994, 66, 1077 (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1142

Green Book, 2nd ed., p. 18

molecular orientation

Absorption probability (referred to electric dipolar absorption) for a molecular transition with its electrictransition(dipole)momentatanangle withtheelectricvectorofthelightisproportionalto

. For the whole sample it is proportional to the orientation factor , averaged

overallsamplemolecules.Thisaverageis forasamplewithalltransitionmomentsperfectlyaligned along the electric vector of the light, for an isotropic sample and for a sample where all transition

moments are perpendicular to the electric vector. Notes:

IUPAC Compendium of Chemical Terminology 953 of 1622

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molecular-modeling
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