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• W2016027679 abstract "A broad range of ab initio quantum mechanical methods is applied to the NO2 molecule in conjunction with basis sets ranging in size from double-zeta plus polarization (DZ+P) to quadruple-zeta plus double polarization plus f functions (QZ+2P+f). As many as 54423 configurations in MCSCF methods and 894241 configurations with the CISDT method have been included in full variational rigor. The problem of symmetry breaking in NO2 is found to be qualitatively unimportant for bond angles 130°–180°. For both the vibrational frequencies and the dipole moment, the complete active space self-consistent-field (CASSCF) method provides much better agreement with experiment than does the energetically superior configuration interaction method including all single and double excitations (CISD). The predicted energy difference ΔE between bent and linear NO2 is 39.4 kcal/mole without zero-point vibration and 38.4 kcal/mole when corrected for zero-point vibrational energies." @default.
• W2016027679 created "2016-06-24" @default.
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• W2016027679 date "1989-08-01" @default.
• W2016027679 modified "2023-09-28" @default.
• W2016027679 title "NO2 radical spectroscopy: Vibrational frequencies, dipole moment, and the energy difference between the bent and linear stationary points on the ground state potential surface" @default.
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• W2016027679 doi "https://doi.org/10.1016/0301-0104(89)87017-x" @default.
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