The most populated conformer of tetrahydrofuran (C(4)H(8)O) has been diagnosed as the Cs conformer in the present study, jointly using experimental electron momentum spectroscopy (EMS) and quantum mechanics. Our B3LYP/6-311++G** model indicates that the C1 conformation, which is one of the three possible conformations of tetrahydrofuran produced by pseudorotation in the gas phase, is a transition state due to its imaginary frequencies, in agreement with the prediction from a recent ab initio MP2/aug-cc-pVTZ study (J. Chem. Phys. 2005, 122, 204303). The study has identified the fingerprint of the highest occupied molecular orbital (HOMO) of the C(s) (12a') conformer as the most populated conformer. The identification of the C(s) structure, therefore, leads to the orbital-based assignment of the ionization binding energy spectra of tetrahydrofuran for the first time, on the basis of the outer valence Green function OVGF/6-31G* model and the density functional theory (DFT) SAOP/ET-PVQZ model. The present study explores an innovative approach to study molecular stabilities. It also indicates that energetic properties are not always the most appropriate means to study conformer-rich biological systems.

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We report here the direct measurements of electron momentum distributions for ethylene using the (e,2e) reaction at different impact energies from 400 to 2400 eV. The "turn up" effects in the (e,2e) cross sections of the 1b(3g) orbital compared with the plane-wave impulse approximation calculations were observed at low and high momentum regions, and such discrepancies become smaller with the increase of the impact electron energies. It is suggested that the observed discrepancies are due to the distorted-wave effects in molecules, while appropriate theoretical calculations using distorted waves in molecules could not be achieved until now.

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A high sensitivity and high resolution (e, 2e) electron momentum spectrometer with simultaneous detection in energy and momentum are constructed. The design and performance of the spectrometer are reported. The orbital electron density distributions are obtained accurately and rapidly by using this spectrometer equipped with a double toroidal analyzer. The experimental results on argon and helium exhibit the significant improvements in coincidence count rates, resolution, sensitivity and obtainment of a wide range of adjustable experimental impact energies, which are crucial for further electron momentum spectroscopy studying electronic structure and electron correlation in complex systems.

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A versatile multiparameter data acquisition system based on universal serial bus (USB) interface was designed and has been used on the electron momentum spectromenter. Digitized data were first buffered in a FIFO memory in an event-by-event mode with a check bit, and then transferred to computer through the USB interface. USB interface combined with a microcontroller unit provides much flexibility for data acquisition and experimental controls. The operation performance of the system is demonstrated in the measurement of electron momentum spectra of CH2F2 molecules.

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