Abstract
The potential energy surface of the low-lying excited state (I)(2)Pi(u) of CuCl(2) is constructed by using the ionization potential equation-of-motion coupled-cluster method and also the RASPT2 method with a large active space of 21 electrons in 17 orbitals to improve the results. It is found by the multiconfiguration calculation that this state has a barrier of 53 cm(-1) between two equivalent minima in which the linear molecule has a dipole moment. In our computations artifactual symmetry breaking is carefully avoided. Further refinement, including consideration of interaction between the two excited (2)Pi states, yields a somewhat higher barrier between 100 and 500 cm(-1). The mechanism of formation of the double-minimum potential is explained by the pseudo-Jahn-Teller effect theory. Computed spectroscopic constants are in good agreement with experimental ones.
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.
