Nearhyphen;molecular Hartreehyphen;Fock wavefunctions for CH3Ominus;, CH3OH, andCH3OH2plus;

摘要

A total of nine molecular Hartreehyphen;Fock wavefunctions have been computed for CH3Ominus;(I), CH3sngbnd;OH (IIAndash;IId), andCH3sngbnd;OH2plus;(IIIandash;IIId). The lowest energies obtained, in hartree atomic units, were: minus; 114.34285 (CH3Ominus;), minus; 115.01162 (CH3OH), and minus; 115.32787lpar;CH3OH2plus;rpar;. The two proton affinity values for the successive protonationslpar;CH3Ominus;rarr;CH3OHrarr;CH3OH2plus;rpar;were calculated to be minus; 419.4 and minus; 198.9 kcalsol;mole, respectively. For CH3sngbnd;OH, the barriers to rotation and to inhyphen;plane inversion were computed to be 1.44 and 32.5 kcalsol;mole, respectively;CH3sngbnd;OH2plus;showed no barrier to either rotation or inversion. Some excitation energies, dipole moments, and charge distributions have also been computed.