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Structures and stabilities of LiNO2 and NaNO2 ion pairs: An ab initio SCF study

✍ Scribed by Fabio Ramondo

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 397 KB
Volume: 156
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87106-4

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✦ Synopsis

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, LiNOl and NaNO,. Calculations predict a complex topology consisting of bidentate and monodentate structures. LiNO, and NaN02 ion pairs have two stable configurations of C2, and C. symmetry. The Czv 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 C. structure and a monodentate Czv form. Vibrational frequencies of the stable complexes were determined from SCF calculations with the 3-ZlG* basis set.

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