CALCULATION OF ROTATION-VIBRATION ENERGY LEVELS IN GROUND STATE C-3 BY A BORN-OPPENHEIMER-TYPE SEPARATION OF THE VIBRATIONAL MOTIONS

摘要

The MORBID (Morse Oscillator Rigid Bender Internal Dynamics) model [P. Jensen, J. Mel. Spectrosc. 128, 478-501 (1988)] has been used to determine effective bending potentials and reduced masses for C-3 in the lowest stretching vibrational states by performing a Born-Oppenheimer separation of the bending and stretching motions. These calculations were based on a potential energy function obtained in a least-squares fit (using the MORBID program) to experimental data for C-3. For the lowest stretching states of C-3, the vibrational energies obtained from the effective Hamiltonians are in a very close agreement with their ''numerically exact'' counterparts (i.e., the energies determined variationally in the MORBID approach), indicating a high accuracy of the Born-Oppenheimer separation employed. (C) 1997 Academic Press. [References: 19]