Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties
Journal Article
·
· Journal of Chemical Physics
Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.
- OSTI ID:
- 22419794
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides
Acidity of first- and second-row hydrides: Effects of electronegativity and hardness
Journal Article
·
Thu May 22 00:00:00 EDT 2003
· Journal of Physical Chemistry A, 107(20):4184-4195
·
OSTI ID:22419794
Correlation among electronegativity, cation polarizability, optical basicity and single bond strength of simple oxides
Journal Article
·
Sat Dec 15 00:00:00 EST 2012
· Journal of Solid State Chemistry
·
OSTI ID:22419794
Acidity of first- and second-row hydrides: Effects of electronegativity and hardness
Journal Article
·
Fri Sep 15 00:00:00 EDT 1995
· International Journal of Quantum Chemistry
·
OSTI ID:22419794