Calculation of Rotation–Vibration Energy Levels in Ground State C3by a Born–Oppenheimer-Type Separation of the Vibrational Motions

✍ Scribed by V. špirko; Markus Mengel; Per Jensen

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 330 KB
• Volume: 183
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1996.7257

✦ Synopsis

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.