摘要
The excited vibrational states of the ozone molecule are studied using the vibrationally self-consistent field-configuration interaction (SCF-CI) procedure. In order to reproduce the observed vibrational band origins well, the potential energy surface for the electronic ground state of O3 is optimized using the recently observed vibrational band origins up to 4400 cm-1. The root-mean-square error of this fitting for the 30 observed vibrational energy levels is 0.47 cm-1.All the calculated band origins are within 1.0 cm-1 of the observed values.
The excited vibrational states of the ozone molecule are studied using the vibrationally self-consistent field-configuration interaction (SCF-CI) procedure. In order to reproduce the observed vibrational band origins well, the potential energy surface for the electronic ground state of O3 is optimized using the recently observed vibrational band origins up to 4400 cm-1. The root-mean-square error of this fitting for the 30 observed vibrational energy levels is 0.47 cm-1.All the calculated band origins are within 1.0 cm-1 of the observed values.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第10期865-867,共3页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
O3
振动激发态
势能面
臭氧
Ozone molecule, Excited vibrational states, Potential energy surface
