A quadratic configuration interaction study of N2O and N2O·? |
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| Authors: | M CORNELIUS McCARTHY JAMES W R ALLINGTON K O SULLIVAN |
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| Institution: | Department of Chemistry , Creighton University , Omaha, NE, 68178, USA |
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| Abstract: | The geometries and vibrational frequencies of both N2O and N2O·– were calculated at the QCISD and QCISD(T) levels of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The electron affinity of N2O was determined to be ?0.15 eV. This work corroborates an earlier G2 study and suggests that the currently accepted value for the electron affinity, 0.22eV, is in error. This study represents the best calculation to date for the geometry and vibrational frequencies of N2O·? |
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