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  • 1
    Electronic Resource
    Electronic Resource
    Low-lying excited states of HO2–HONO, HO2–HONO2, and HO2–HO2NO2 complexes (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 211-214 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vertical excitation energies are calculated for the three lowest excited states of HO2 and the HO2–H2O, HO2–HONO, HO2–HONO2, and HO2–HO2NO2 complexes. The first excited state of each complex is found to be similar to HO2, but generally shifted from that of the HO2 monomer. There is also a dependence of the shift on the binding energy of the complex. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1328749
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  • 2
    Electronic Resource
    Electronic Resource
    A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8556-8560 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical study of the excited states of the BrO radical has been carried out for the first time using high level ab initio molecular orbital methods. The vertical excitation energies for the low-lying excited states (2 2Π, 1 2Σ+, 1 2Σ− and 1 2Δ) are calculated using the internally contracted multireference configuration interaction (MRCI) method. Based on vertical excitation energies, the ordering of the first few excited states are determined to be 2 2Π, 1 2Δ, 1 2Σ−, and 1 2Σ+. The potential energy curves for the ground state (X 2Π) and several low-lying excited states are examined at the MRCI+Q/aug-cc-pVQZ level of theory. Several excited states are calculated to intersect the 2 2Π state, resulting in predissociation into Br(2P)+O(3P). Results for the quartet states of BrO are also included, as well as calculations of the effects of spin–orbit coupling on the electronic states of BrO. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318751
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  • 3
    Electronic Resource
    Electronic Resource
    High level ab initio studies on the excited states of HOCO radical (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7963-7970 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The HOCO radical has a ground (X 2A′) and two lowest 2A″ excited states that are located using the CCSD(T) level of theory with the cc-pVDZ and cc-pVTZ basis sets. The harmonic frequencies are calculated at the CCSD(T) level of theory with the cc-pVDZ basis set. The vertical excitation energies for the 2 2A′, 3 2A′, 1 2A″, and 2 2A″ states of HOCO are obtained at the MRCI level of theory with the cc-pVTZ and aug-cc-pVTZ basis sets. The first excited state (1 2A″) is calculated to be 70.7 kcal mol−1 above the ground state for trans-HOCO. Comparisons are made between the excited states of HOCO and HCO. It is demonstrated that the HOCO states are not similar to those of HCO. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1316011
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  • 4
    Electronic Resource
    Electronic Resource
    High level ab initio molecular orbital theory study of the structure, vibrational spectrum, stability, and low-lying excited states of HOONO (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7976-7981 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital methods have been employed to determine the molecular structure, vibrational frequencies, and stability of HOONO. These parameters were determined using quadratic configuration interaction methods with Dunning's correlation consistent basis sets. Low-lying excited states for HOONO have been determined using complete active space self-consistent field (CASSCF) and multireference internally contracted configuration interaction (MRCI) methods. The first excited state (1 1A″) is calculated to be 4.19 eV above the ground state of HOONO. Potential energy curves for the ground and excited states are presented. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1316010
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  • 5
    Electronic Resource
    Electronic Resource
    An experimental and computational study of the methyl formate radical ultraviolet spectrum (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6465-6468 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital theory is coupled with laser flash photolysis experiments to study the UV spectrum and absorption cross section of the methyl formate radical. The vertical excitation energies for four of methyl formate radical's excited states are calculated at the MRCI level of theory. In the region between 220 and 340 nm, two electronic transitions are identified to explain the experimental UV spectrum. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1318741
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  • 6
    Electronic Resource
    Electronic Resource
    CASSCF and MRCI studies on the electronic excited states of CHBrO, CClBrO, and CBr2O (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1807-1812 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy curves for the low-lying excited states of CHBrO, CClBrO, and CBr2O have been computed using the complete active space self-consistent field (CASSCF) method. The vertical excitation energies for the excited states were calculated using the multireference internally contracted configuration interaction (MRCI) method with the cc-pVTZ and cc-pVTZ+spdf diffuse functions basis sets. The vertical excitation energies were also calculated with an ECP basis set. Results show that the first excited states for CHBrO, CClBrO, and CBr2O are slightly bound in the CX (X=H, Cl, and Br) coordinates. However, the first excited state exhibits predissociation (to ground state products) as a result of curve-crossing. Dissociation of CHBrO should result in Br atoms and HCO radicals, while in CClBrO, there are two competing channels for dissociation, namely, Cl+Br+CO and Br+ClCO. In CBr2O, photodissociation is predicted to result in the production of 2Br+CO. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481984
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  • 7
    Electronic Resource
    Electronic Resource
    A CASSCF-MRCI study of the electronic excited states of FClO and FOCl (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 2404-2409 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy curves for the low-lying excited states of FClO and FOCl have been computed using the complete active space self-consistent field (CASSCF) with cc-pVTZ basis sets. The vertical excitation energies for the excited states were calculated using the multireference configuration interaction (MRCI) method with cc-pVTZ and cc-pVTZ+sp basis sets. The vertical excitation energies were also obtained using the EOM-CCSD (equation of motion-coupled-cluster single double) method with cc-pVTZ basis sets. Results show that Rydberg character is not present in the excited states studied here for both FClO and FOCl. For FClO, all the excited states studied are repulsive along the F–Cl coordinate, but some of the excited states are bound along the Cl–O coordinate. For FOCl, all the excited states studied are dissociative along both the F–O and O–Cl coordinates. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477945
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  • 8
    Electronic Resource
    Electronic Resource
    Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 9017-9019 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vertical excitation energies for the three lowest excited states of HO2 and the HO2–H2O complex and the molecular orbitals of the HO2–H2O complex map to the excited states have been calculated with complete active space self-consistent field and multireference configuration interaction (CASSCF) and (MRCI) methods of the corresponding states of HO2. Significant differences between the vertical excited state energies of HO2 and the HO2–H2O complex are found. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478821
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio studies on the low-lying excited states of ClO3 and BrO3 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8866-8870 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vertical excitation energies and the transition moments of the ClO3 and BrO3 states, 1 2A1, 1 2A2, 1 2E, and 2 2E, are calculated at the complete active space self-consistent field (CASSCF), multi-reference configuration interaction (MRCI), and complete active space self-consistent field with second-order perturbation correction (CASPT2) levels of theory. The basis sets, cc-pVTZ and aug-cc-pVTZ, are used for ClO3, and cc-pVTZ and TZ2P (2sp) are used for BrO3. The potential energy curves for the states studied are computed at the CASSCF level of theory with the cc-pVTZ basis set. The differences and similarities between the ClO3 and BrO3 states are examined. Results for ClO3 are found to be consistent with recent UV experiment results that are used to characterize the ClO3 radical. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481501
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  • 10
    Electronic Resource
    Electronic Resource
    A CASSCF–MRCI study on the low-lying excited states of CH3OCl (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 8384-8388 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical study on the excited states of methylhypochlorite (CH3OCl) has been carried out using high level ab initio molecular orbital methods. The vertical excitation energies for the lowest two 1A′ states, three 1A″ states, three 3A′ states, and three 3A″ states are calculated using the multireference configuration interaction (MRCI) method with cc-pVTZ and cc-pVTZ+sp basis sets. In addition, the potential energy curves for the lowest eight states are examined along both the ClO and CO coordinates at the complete active space SCF (CASSCF) level of theory with cc-pVTZ basis set. Except for the ground state, all seven excited states are strongly repulsive along the ClO coordinate, which is in good agreement with recent experimental work. Two absorption bands with maximums at 235 nm and 308 nm in the experimental UV spectra of CH3OCl can be assigned to the transitions X 1A′→1 1A″ and X 1A′→2 1A′. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480180
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