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Characterization of the Van der Waals complex in the vapor phase
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| Abstract |
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| Using variable-temperature infrared spectroscopy, the vapor phase complexation enthalpy for the van der Waals complex CH3F . BF3 has been determined to be -16.5(7) kJ mol(-1). This value is compared with literature values obtained for solutions in liquid argon and in liquid krypton. The complexation enthalpy was transformed by statistical thermodynamics into a complexation enthalpy of -19.8(14) kT mol(-1), and this value is compared with ab initio results in which the geometry of the complex is optimized at different levels between MP2/6-31++G(d,p) and MP2/aug-cc-PVQZ, using BSSE-conected potential energy surfaces. (C) 2001 Elsevier Science B.V. All rights reserved. |
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English
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Journal of molecular structure. - Amsterdam | |
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Amsterdam : 2001
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0022-2860
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563(2001), p. 221-226
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| ISI |
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000169136200030
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