Abstract
The potential energy curves for the low-lying excited states of CH2Cl and CH2Br have been computed using the complete active space self-consistent field (CASSCF) with the cc-pVTZ basis sets. The vertical excitation energies for the excited states were calculated using the multireference internally contracted configuration interaction (MRCI) method with the cc-pVTZ basis set for CH2Cl, and cc-pVTZ and ECP basis sets for CH2Br. For CH2Cl and CH2Br, all the excited states studied are found to be repulsive along the C–Cl and C–Br coordinate.
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.
