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- W2023154025 abstract "RHF-SCF calculations with large basis sets, including d-functions, were carried out to investigate the interaction of lithium and sodium atoms with NO2 and to determine the molecular geometries of the charge-transfer complexes, LiNO2 and NaNO2. Calculations predict a complex topology consisting of bidentate and monodentate structures. LiNO2 and NaNO2 ion pairs have two stable configurations of C2v and Cs symmetry. The C2v ring complex is the most stable form. Two first-order saddle points on the energy surfaces of the complexes were also found corresponding to a Cs structure and a monodentate C2v form. Vibrational frequencies of the stable complexes were determined from SCF calculations with the 3-21G* basis set." @default.
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- W2023154025 date "1989-04-01" @default.
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- W2023154025 title "Structures and stabilities of LiNO2 and NaNO2 ion pairs: An ab initio SCF study" @default.
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- W2023154025 doi "https://doi.org/10.1016/0009-2614(89)87106-4" @default.
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