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Improved method of calculating group polarization effects: constants σ α
Author(s) -
Čársky Petr,
Nauš Petr,
Exner Otto
Publication year - 1998
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199807)11:7<485::aid-poc24>3.0.co;2-z
Subject(s) - chemistry , polarizability , basis set , computational chemistry , ab initio , thermodynamics , group (periodic table) , basis (linear algebra) , polarization (electrochemistry) , gas phase , molecule , density functional theory , organic chemistry , geometry , physics , mathematics
An improved model is presented for ab initio calculations of the polarizability constants σ α using Sadlej's basis set. A new set of constants was calculated for common groups and these were compared with previous 3–21G and 3–21G * calculations and with some experimental equilibrium constants in the gas phase. For the time being, the calculations seem to be the most general approach for obtaining these constants whereas the experimental possibilities are limited in scope. © 1998 John Wiley & Sons, Ltd.