Abstract
Accurate theoretical potential and dipole moment curves are presented for the X2Πi state of the hydroxyl radical. The theoretically determined dissociation energy is 4.53 eV as compared to the experimental value of 4.63 eV. The computed dipole moment at the experimental equilibrium internuclear separation is 1.674 D, which is in excellent agreement with the most reliable experimental value of 1.66±0.01 D. A detailed, general prescription for constructing optimized valence configuration wavefunctions for diatomic hydrides is presented with OH as a specific example.
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.
