ISSN:
1573-9228
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Calculations of the energetic characteristics (the heat of atomization, the rotation barrier, and the ionization potential) and the dipole moments of several hydrocarbon molecules by the CNDO/BW method are discussed. The method gives a good description of these properties and correctly describes the structure of certain molecules (hyperconjugation and change in the inductive effect). The results of calculations by various versions of the CNDO method are compared.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00889805