Ab initio study of KN |
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Authors: | Ishii Keisaku Taketsugu Tetsuya Yamashita Koichi |
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Affiliation: | Department of Chemical System Engineering, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan. ishii@tcl.t.u-tokyo.ac.jp |
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Abstract: | The potential energy curves for the lowest (3)Sigma(-), (3)Pi, and (5)Sigma(-) states of the KN molecule have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's corrections for quadruple excitations [MRCI(+Q)]. It is shown that the former two are bound, while the last one is repulsive. The electronic ground state of KN is predicted as (3)Sigma(-) state, although the term energy of the (3)Pi state is very small, 177.3 cm(-1). The binding energy for the (3)Sigma(-) state is evaluated as 0.838 eV, the rotational constant B(0) as 0.250 63 cm(-1), and harmonic frequency as 324.4 cm(-1). The spin-orbit coupling effects between the (3)Sigma(-) and (3)Pi states of KN are evaluated and discussed. The same MRCI(+Q) computational procedures are applied to the isovalent LiN, KC, KO, and KCl to confirm the accuracy of present calculations. Theoretical spectroscopic constants presented here will inspire experimental studies of KN. |
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