Abstract
The electronic spectra of chloroformic acid ClCOOH and formic acid HCOOH are computed in large-scale multireference configuration interaction (MRD-CI) calculations. The computed spectrum of formic acid is in reasonable agreement with prior calculations and experimental data. The first electronic transition of ClCOOH is computed at 6.41 eV (193.4 nm), about 0.5 eV higher than in HCOOH. Together with five strong transitions calculated at 7.66 eV (161.9 nm; 2(1)A' <-- X(1)A'), 8.36 eV (148.3 nm; 3(1)A' <-- X(1)A'), 8.49 eV (146.0 nm; 4(1)A' <-- X(1)A'), 9.00 eV (137.8 nm; 5(1)A' <-- X(1)A'), and 9.44 eV (131.3 nm; 7(1)A' <-- X(1)A'), this can serve as a guideline for experimental search of ClCOOH.
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.
