Ab InitioBondhyphen;Orbital Calculations. II. An Improved Procedure for Saturated Hydrocarbons

摘要

The bondhyphen;orbital approach to calculations on saturated hydrocarbons given previously is improved by use of a more optimum basis set and through a more judicious choice of the bond orbitals. Calculations are carried out on methane, ethane, propane, and butane. Energy values, population analysis, and various computed properties are given and compared with the results of SCF calculations utilizing the same basis set.