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• W2032324814 abstract "In this work, three forms (cis, trans and nonplanar) of ClOBrO and BrOClO were optimized at CCSD(T)/cc-pVTZ level of theory. At the most stable forms (nonplanar form) of ClOBrO and BrOClO, the vertical excitation energies for the lowest six singlet states and two triplet states were calculated at the multireference internally contracted configuration interaction (MRCI) level of theory using cc-pVDZ, Aug-cc-pVDZ, cc-pVTZ, and Aug-cc-pVTZ basis sets. The scalar relativistic effect on the excited states of BrOClO and ClOBrO were estimated. In addition, the potential energy curves of the lowest six singlet states and two triplet states of BrOClO and ClOBrO, as well as BrOOCl were calculated at both MCSCF (complete active space self-consistent field) and MRCI levels of theory using Aug-cc-pVDZ basis set on the active space (18e,12o) along the distances of BrOClO, ClOBrO, and BrOOCl. The results were compared among BrOOCl, ClOBrO, and BrOClO. The first singlet excited state of BrOOCl is 1.12 eV higher than that of BrOClO and 1.36 eV higher than that of ClOBrO at MRCI/cc-pVTZ level of theory. The first triplet excited state of BrOOCl is 0.77 eV higher than that of BrOClO and 0.86 eV higher than that of ClOBrO at MRCI/cc-pVTZ level of theory. Most of the excited states of BrOClO studied in this work are unbound states; but most of the ClOBrO and BrOOCl excited states studied in this work are weakly bound states at MRCI level of theory. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
• W2032324814 created "2016-06-24" @default.
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• W2032324814 date "2009-01-01" @default.
• W2032324814 modified "2023-09-22" @default.
• W2032324814 title "CCSD(T) and MRCI studies on the ground and excited states of BrOClO and ClOBrO" @default.
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• W2032324814 doi "https://doi.org/10.1002/qua.21770" @default.
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