Ab initio study of the molecular vibrations and electronic structure of the X, B, D and F-2 Sigma(+) states of AlO

作者：Honjou Nobumitsu^*

来源：Journal of Molecular Structure (Theochem), 2010, 939(1-3): 59-64.

DOI：10.1016/j.theochem.2009.09.041

• AlO
• Ab initio
• Configuration interaction
• Vibrational levels
• Avoided crossing
• Electronic structure

Molecular vibrations and electronic structure of the X-2 Sigma(+), B-2 Sigma(+), D-2 Sigma(+), and F-2 Sigma(+) states of AlO are studied by carrying out ab initio configuration interaction calculations and molecular vibration calculations using accurate potential energy functions. An avoided crossing between the D-2 Sigma(+) and F-2 Sigma(+) potential energy curves occurs in the neighborhood of 4.0 a(0) and results in irregular vibrational levels of the D and F-2 Sigma(+) states. The vibrational constants for the F-2 Sigma(+) state are predicted from the vibrational levels not involved in the irregularity. Configuration mixing is important in describing the B, D, and F-2 Sigma(+) states. The F-2 Sigma(+) state at and around its well minimum and the D and F-2 Sigma(+) states in the avoided crossing region are characterized in terms of their main configurations and dipole moment functions.

• 出版日期2010-1-15