INDO and MINDO/3 atom-in-molecule polarizabilities

Journal Article · Sat Mar 14 23:00:00 EST 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441498· OSTI ID:6790495

Metzger, R M

The INDO and MINDO/3 finite-perturbation algorithms for computing the molecular static electric dipole polarizability tensor ..cap alpha../sub M/ were applied to obtain a set of atom-in-molecule polarizability tensors ..cap alpha../sub i/ useful for crystal lattice energy calculations. The decomposition of ..cap alpha../sub M/ into the ..cap alpha../sub i/ must yield symmetric tensors, and requires the invention of a scheme to assign bond moments for closed-ring atoms. The resulting ..cap alpha../sub i/ depend on the molecular geometry and seem to describe local bonding effects rather well. They underrate the polarizability perpendicular to covalent bonds (because of a lack of polarization functions in the INDO and MINDO/3 basis set) but the MINDO/3 ..cap alpha../sub i/ values are rather close to the atom polarizability tensors derived from experimental data by Applequist.

• Research Organization: Department of Chemistry, The University of Mississippi, University, Mississippi 38677
• OSTI ID: 6790495
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 74:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
CHARGED PARTICLES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
ELECTRICAL PROPERTIES
IONS
MATHEMATICAL LOGIC
MOLECULAR CRYSTALS
MOLECULAR IONS
MOLECULES
PHYSICAL PROPERTIES
POLARIZABILITY
RADICALS