Abstract
AbstractINDO self‐consistent‐field method was employed to calculate the potential energy and dipole moment functions for the excited a3∏ 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 Schrödinger equation for nuclear motions. The calculated dipole moment is 1.468 (expt'I 1.375 D) for ν=0, and decreases with increasing ν, 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 ν=1, 2, and 3. The polarity of calculated dipole moment is C+O−, differing from that for the ground X1∑+ state. The origin of this difference is found to be due to the delocalization of the 5a orbital in the a3∏ state.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
