- 作者： 賴昭正
- 作者服務機構： Department of Chemistry National Tsing Hua University, Hsinchu, Taiwan 300
- 中文摘要：
INDO self-consistent-field method was employed to calculate the potential energy and dipole moments functions for the excited a3II state of CO. Vibrationally averaged
dipole moments and infrared radiative lifetimes were then obtained from the dipole moment function and vibrational wave functions generated by solving numerically the Schrodinger equation for nuclear motions. The calculated dipole moment is 1.468 (expt’l 1,375D) for υ=o, and decreases with increasing υ, as found experimentally. Calculated infrared radiative lifetimes, with experimental results in parentheses, are 13.5 (17.3, 19.0±5.9), 7.3 (7.8, 13.1±2.9), and 5.0 (4.7, 5.6±1.0) msec, respectively, for υ=1, 2, and 3. The polarity of calculated dipole moment is C+O-, differing from that for the ground X1Σ+ state, The origin of this difference is found to be due to the delocalization of the 5σ orbital in the a3II state. - 英文摘要： --
- 中文關鍵字： --
- 英文關鍵字： --
