๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Vibrational frequency prediction using density functional theory

โœ Scribed by Ming Wah Wong

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
479 KB
Volume
256
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Structures and vibrational frequencies o
Structures and vibrational frequencies of FOOF and FONO using density functional theory
โœ Roger D. Amos; Christopher W. Murray; Nicholas C. Handy ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 485 KB

Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers

Prediction of refractive index of vinyl
Prediction of refractive index of vinyl polymers by using density functional theory
โœ Xinliang Yu; Bing Yi; Xueye Wang ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 143 KB

## Abstract Density functional theory (DFT) calculations were carried out in the prediction of refractive index (__n__) of vinyl polymers at the B3LYP/6โ€31G(d) level. A set of quantum chemical descriptors calculated from monomers of polymers, the energy of the lowest unoccupied molecular orbital __