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- W2073589968 abstract "Abstract Ab initio variational calculations were performed on K 2 Na + at the MP4 (single, double and quadruple substitutions) level of theory using (20 s , 14 p , 2 d , 1 f ) [13 s , 8 p , 2 d , 1 f ] and (17 s , 11 p , 2 d , 1 f ) [10 s , 6 p , 2 d , 1 f ] basis sets for potassium and sodium respectively. The 1s, 2s and 2p orbitals on potassium, 1s orbital on sodium and their virtual counterparts were not included in the correlation treatment. A 63 discrete potential energy hypersurface was generated using a vibrational t -coordinate system. The minimum energy structure is of C 2v symmetry with a bond length and included bond angle of 3.855 A and 73.9° respectively. From this hypersurface analytical potential functions were obtained using power series expansions, which will be embedded in an Eckart-Watson rovibrational Hamiltonian and from which rovibrational eigenfunctions and eigenergies will be calculated." @default.
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- W2073589968 date "1996-02-01" @default.
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- W2073589968 title "Ab initio and analytical potential energy functions of K2Na+" @default.
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