@article {1492,
	title = {XeCu covalent bonding in XeCuF and XeCuCl, characterized by Fourier transform microwave spectroscopy supported by quantum chemical calculations},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {23},
	year = {2006},
	note = {ISI Document Delivery No.: 050PDTimes Cited: 28Cited Reference Count: 64},
	month = {Jun},
	pages = {7613-7621},
	type = {Article},
	abstract = {XeCu covalent bonding has been found in the complexes XeCuF and XeCuCl. The molecules were characterized by Fourier transform microwave spectroscopy, supported by MP2 ab initio calculations. The complexes were prepared by laser ablation of Cu in the presence of Xe and SF6 or Cl-2 and stabilized in supersonic jets of Ar. The rotational constants and centrifugal distortion constants show the XeCu bonds to be short and rigid. The Xe-131, Cu, and Cl nuclear quadrupole coupling constants indicate major redistributions of the electron densities of Xe and CuF or CuCl on complex formation which cannot be accounted for by simple electrostatic effects. The MP2 calculations corroborate the XeCu bond lengths and predict XeCu dissociation energies similar to 50- 60 kJ mol(-1). The latter cannot be accounted for in terms of induction energies. The MP2 calculations also predict valence molecular orbitals with significant shared electron density between Xe and Cu and negative local energy densities at the XeCu bond critical points. All evidence is consistent with XeCu covalent bonding.},
	keywords = {AB-INITIO, DIPOLE MOMENTS, ELECTRIC-RESONANCE METHOD, GAUSSIAN-BASIS SETS, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MOLECULAR CALCULATIONS, ROTATIONAL SPECTRA, VANDERWAALS COMPLEX},
	isbn = {0002-7863},
	url = {<Go to ISI>://000238099500051},
	author = {Michaud, J. M. and Gerry, M. C. L.}
}
@article {3914,
	title = {Microwave spectrum and geometry of cyanogen N-oxide, NCCNO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 22Cited Reference Count: 32},
	month = {Feb},
	pages = {316-322},
	type = {Article},
	abstract = {The microwave spectrum of cyanogen N-oxide, NCCNO, has been investigated in the frequency region between 4 and 23 GHz, using a pulsed jet Fourier transform microwave spectrometer. The spectrum is that of a linear molecule. Transitions of five isotopomers have been analyzed, and r(0), r(s), and r(I,e), geometries have been determined. The geometry and the N-14 nuclear quadrupole coupling constants have been used to compare NCCNO to similar molecules. Though the present data indicate strongly that the molecule is truly linear, they are insufficient to rule out quasi-linear behavior completely. (C) 1997 Academic Press.},
	keywords = {CONSTANTS, GROUND-STATE, MILLIMETER-WAVE, MOLECULE, NCNCO, PARAMETERS, ROTATIONAL SPECTRA, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800008},
	author = {Brupbacher, T. and Bohn, R. K. and Jager, W. and Gerry, M. C. L. and Pasinszki, T. and Westwood, N. P. C.}
}
@article {3205,
	title = {MICROWAVE SPECTROSCOPIC INVESTIGATION OF THE MIXED RARE-GAS VAN-DER-WAALS TRIMERS NE2-KR AND NE2-XE},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: NA918Times Cited: 27Cited Reference Count: 45},
	month = {Mar},
	pages = {4171-4180},
	type = {Article},
	abstract = {Pure rotational spectra of six isotopomers of the rare gas trimer Ne-2-Kr and five isotopomers of the trimer Ne-2-Xe have been measured in their ground vibrational states using a Balle-Flygare-type cavity pulsed microwave Fourier transform spectrometer. Rotational constants have been evaluated, from which the geometries of the complexes have been derived. In the case of Ne-2-Kr it has been possible to obtain centrifugal distortion constants and to carry out a force field analysis. The magnitudes of the induced dipole moments of these trimers have been estimated from the {\textquoteright}{\textquoteright}pi/2 condition.{\textquoteright}{\textquoteright} The nuclear quadrupole hyperfine patterns due to Kr-83 and Xe-131 have been resolved, and the corresponding quadrupole coupling constants have been obtained. Observation of the spectra of these fundamental trimers has made it possible to compare their properties to those of their constituent rare gas dimers. The effects of three-body nonpairwise additive forces have been discussed in light of the structures obtained, the estimated induced dipole moments, and the nuclear quadrupole coupling constants.},
	keywords = {ABSORPTION-SPECTRA, AR2HCL, interactions, INTERATOMIC POTENTIALS, laser spectroscopy, POTENTIAL-ENERGY CURVE, RANGE, ROTATIONAL SPECTRA, TRIPLET DIPOLES, VANDERWAALS CLUSTER, XE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NA91800014},
	author = {Xu, Y. J. and Jager, W. and Gerry, M. C. L.}
}
@article {3127,
	title = {MICROWAVE SPECTROSCOPIC INVESTIGATION OF THIONYL CHLORIDE, SOCL2 - HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {90},
	number = {23},
	year = {1994},
	note = {ISI Document Delivery No.: PV286Times Cited: 7Cited Reference Count: 54},
	month = {Dec},
	pages = {3473-3481},
	type = {Article},
	abstract = {The rotational spectrum of the most abundant isotopomer of thionyl chloride, S-32 O-16 Cl-35(2), has been recorded in the frequency range 7.8-24.7 GHz using a pulsed molecular-beam microwave spectrometer. 262 lines of 27 rotational transitions (b- and c-type) have been used to determine rotational and quartic centrifugal distortion constants and the complete Cl-35 nuclear quadrupole coupling tenser, as well as spin-rotation coupling constants. Whereas the diagonal quadrupole coupling constants in the inertial axis system agree with those from previous microwave studies, disagreement is observed for the principal values chi(zz) (-63.8 MHz) and eta (-0.0143). However, the value of chi(zz) is in good agreement with those derived from solid-state NQR measurements. The centrifugal distortion constants together with vibrational wavenumbers and amplitudes have been used to refine the harmonic force field. The principal quadrupole coupling constants and the force constants are compared with those of related molecules, and the latter have been used to propose a reassignment of two vibrational bands of the related molecule, SO2Cl2.},
	keywords = {CRYSTAL-STRUCTURES, DIODE-LASER SPECTROSCOPY, PARAMETERS, ROTATIONAL SPECTRA, SCL2, SULFUR DICHLORIDE},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1994PV28600001},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
@article {3128,
	title = {MICROWAVE-SPECTRUM OF SULFURYL CHLORIDE FLUORIDE, SO2CLF - STRUCTURE, HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {90},
	number = {18},
	year = {1994},
	note = {ISI Document Delivery No.: PJ676Times Cited: 13Cited Reference Count: 55},
	month = {Sep},
	pages = {2601-2610},
	type = {Article},
	abstract = {The pure rotational spectrum of sulfuryl chloride fluoride, SO2CIF, has been investigated in the frequency range 5.6-24.0 GHz using a pulsed molecular beam microwave Fourier-transform spectrometer. Between 48 and 170 lines of 8 to 26 rotational transitions have been observed for the six isotopomers SO2CIF, SO2 (CIF)-C-37, (SO2CIF)-S-34, (SO2)-S-34 (CIF)-C-37, SO (OCIF)-O-18 and (SOOCIF)-O-18-C-37 (unlabelled atoms indicate O-16, F-19, S-32 and (CI)-C-35) in natural isotopic abundance. The rotational and quartic centrifugal distortion constants have been determined, r(O), r(Delta P) and r(S)-type structural parameters have been evaluated. A harmonic force field has been calculated to derive ground-state average and estimated equilibrium geometries. The description of the normal modes in terms of internal coordinates is discussed. Chlorine and fluorine hyperfine structures have been resolved, allowing quadrupole coupling (including chi(bc) for the isotopomers containing O-18) and spin-rotation constants to be determined. Variations in the chlorine quadrupole coupling constants with different isotopomers have allowed the CI quadrupole tenser to be diagonalized and indicate that its z-axis coincides with the SCI bond.},
	keywords = {DIODE-LASER SPECTROSCOPY, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, ROTATIONAL SPECTRA},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1994PJ67600001},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
@article {2933,
	title = {THE MICROWAVE-SPECTRUM, STRUCTURE, AND HARMONIC FORCE-FIELD OF THE VANDERWAALS TRIMER AR2-OCS},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {4},
	year = {1993},
	note = {ISI Document Delivery No.: KP938Times Cited: 25Cited Reference Count: 28},
	month = {Feb},
	pages = {2735-2741},
	type = {Article},
	abstract = {The microwave rotational spectra of the van der Waals trimers Ar2-OCS, (Ar2-OCS)-S-34, and (Ar2-OCS)-18 have been observed between 7.0 and 18.0 GHz using pulsed molecular beam microwave Fourier transform (MWFT) spectroscopy. Sixty-five transitions, both a and c type, have been assigned for Ar2-OCS, as well as 37 transitions and 19 transitions for (Ar2-OCS)-S-34 and (Ar2-COS)-O-18 respectively. The rotational constants and quartic centrifugal distortion constants have been determined. The trimer has been found to be a distorted tetrahedrally shaped highly asymmetric top (K= approximately 0.377) with the OCS subunit lying in the C(s) symmetry plane. An effective ground state structure has been determined. The Ar-Ar distance and the two {\textquoteright}{\textquoteright}Ar-center of mass of OCS{\textquoteright}{\textquoteright} distances are slightly longer than those in the corresponding dimers Ar2 and Ar-OCS, respectively. A harmonic force field analysis has been performed on the basis of the centrifugal distortion constants, to predict the van der Waals force constants and the corresponding vibrational frequencies. The Ar-Ar stretch force constant of the trimer is 0.008 42 mdyn angstrom-1 which compares favorably with 0.0078 mdyn angstrom-1 reported for the free dimer Ar2. A comparison of the geometry and spectroscopic properties of Ar2-OCS with those of Ar2 and of the Ar2-HX (X = F, Cl, CN) trimers is given.},
	keywords = {AR-HCN, AR2HCL, ARHCL, CLUSTER, CONSTANTS, laser spectroscopy, ROTATIONAL SPECTRA},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KP93800024},
	author = {Xu, Y. J. and Gerry, M. C. L. and Connelly, J. P. and Howard, B. J.}
}
