THE ANHARMONIC BENDING VIBRATION OF THE NACL DIMER
作者： Amalie L. Frischknecht , Richard J. Mawhorter
DOI: 10.1080/00268979809482244
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摘要: A vibrational analysis of the NaCl dimer at high temperature is performed, with special attention given to a quantum mechanical study anharmonic, large amplitude B1u out-of-plane bending mode. This mode primary contributor perpendicular correction K, and K value for Na—Cl bond found be only 0.0002 less than standard harmonic 0.0159 1130 K. corresponds an average angle α¯ 10°. The results ASYM20 are then applied extract approximate r e(Na—Cl) 2.514(40) A, in excellent agreement best microwave/ ab initio 2.515 A. Derived non-bonded e corrections also reasonable, although nona bonded distances combined determine Cl—Na—Cl angle.
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