A realistic double many-body expansion potential energy surface for SO2(X1A') from a multiproperty fit to accurate ab initio energies and vibrational levels.
A single-valued double many-body expansion potential energy surface (DMBE I) recently obtained for the ground electronic state of the sulfur dioxide molecule by fitting correlated ab initio energies suitably corrected by scaling the dynamical correlation energy is now refined by fitting simultaneously available spectroscopic levels up to 6886 cm(-1) above the minimum. The topographical features of the novel potential energy surface (DMBE II) are examined in detail, and the method is emphasized as a robust route to fit together state-of-the-art theoretical calculations and spectroscopic measurements using a single fully dimensional potential form.
Varandas
A J C
AJ
Departamento de Química, Universidade de Coimbra, Portugal. varandas@qtvsl.qui.uc.pt
Rodrigues
S P J
SP
D000465:Algorithms; D002138:Calibration; D007700:Kinetics; D016018:Least-Squares Analysis; D015233:Models, Statistical; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013458:Sulfur Dioxide / Q000737:chemistry*; D014732:Vibration
D013458:Sulfur Dioxide