Experimental determination of phenol (CH3F)1 complex binding energies in the S0, S1, and I0 states and comparison with ab initio calculations

Autor:	Fernando Castaño, Asier Longarte, Francisco Basterrechea, Iñigo Unamuno, José A. Fernández
Rok vydání:	2001
Předmět:	chemistry.chemical_compound Fragmentation (mass spectrometry) Chemistry Ab initio quantum chemistry methods Binding energy Fluoromethane Analytical chemistry General Physics and Astronomy Density functional theory Physical and Theoretical Chemistry Ground state London dispersion force Ion
Zdroj:	The Journal of Chemical Physics. 115:270-276
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1375027
Popis:	Weakly bound complexes of phenol (Ph) and fluoromethane (CH3F) formed in a supersonic expansion have been identified by one- and two-color mass-resolved and hole burning spectroscopies. Only one isomer has been observed for the 1:1 complex. Threshold fragmentation has been employed to determine the binding energies of the complex in its ground, S0, and first electronic, S1, states, as well as in the ion ground state, I0, yielding the following results: D0(S0)=1540±50 cm−1, D0(S1)=1713±50 cm−1, and D0(I0)=3932±50 cm−1, respectively. In a complementary study, calculations on the complex geometries and binding energies were conducted at the B3LYP/6-31+G* and the MP2/6-31+G* levels. It has been shown that the binding energies computed at the MP2/6-31+G* level are in excellent agreement with the experimental values, whilst those calculated at the B3LYP/6-31+G* level underestimate them by nearly 30%, probably due to the poor description of the dispersion forces.
Databáze:	OpenAIRE
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