@article {2677,
	title = {Chemistry of Single-Walled Carbon Nanotubes},
	journal = {J. Comput. Theor. Nanosci.},
	volume = {6},
	number = {6},
	year = {2009},
	note = {ISI Document Delivery No.: 441BUTimes Cited: 0Cited Reference Count: 146Yeung, Charles See Tian, Wei Quart Liu, Lei Vincent Wang, Yan AlexanderSp. Iss. SI},
	month = {Jun},
	pages = {1213-1235},
	type = {Review},
	abstract = {<p>Single-walled carbon nanotubes (SWCNTs) have received significant attention from the scientific community over the past 15 years. Of particular interest is the potential of these macromolecules for use in molecular electronics, chemical sensory technology, nanobiology, and transition metal catalysis, For effective applications, the selective functionalization of the aforementioned all-carbon framework is necessary but has been met with considerable challenges. Herein, we review our approach to the exploration of structural and electronic properties of SWCNTs within density functional theory (DFT). Our investigations include mechanistic studies on chemical reactions of SWCNTs with defect and exploration of transition metal doped variants and their ability to adsorb small gas molecules.</p>},
	keywords = {AB-INITIO, Defect, DOPED CARBON, ELECTRICAL-CONDUCTIVITY, ELECTROCHEMICALLY DEPOSITED FILMS, Electronic Structure, Gas Adsorption, GAUSSIAN-TYPE BASIS, GENERALIZED GRADIENT APPROXIMATION, LASER-ABLATION, MOLECULAR-ORBITAL METHODS, NANORODS, NITRIC-OXIDE, Nitrogen Monoxide, platinum, SIDEWALL FUNCTIONALIZATION, Single-Walled Carbon Nanotubes},
	isbn = {1546-1955},
	url = {<Go to ISI>://000265745100002},
	author = {Yeung, C. S. and Tian, W. Q. and Liu, L. V. and Y. A. Wang*}
}
@article {2319,
	title = {Adsorption of small gas molecules onto Pt-doped single-walled carbon nanotubes},
	journal = {J. Phys. Chem. C},
	volume = {112},
	number = {19},
	year = {2008},
	note = {ISI Document Delivery No.: 297XATimes Cited: 15Cited Reference Count: 108Yeung, Charles See Liu, Lei Vincent Wang, Yan Alexander},
	month = {May},
	pages = {7401-7411},
	abstract = {<p>The adsorption of small gaseous molecules to the metal center in Pt-doped (5,5) single-walled carbon nanotubes has been explored within density functional theory. A model system consisting of a single Pt atom residing in the middle of a carbon nanotube with capping H atoms is used for our investigation. For all gases studied, the overall process of adsorption was found to be exothermic, where the affinity strongly depended on the orientation of the molecule. By examining the density of states and molecular orbitals of these nanotube-adsorbate complexes in comparison to the bare Pt-doped nanotube, we show that the electronic structure of these materials is strongly influenced by the presence of gases. Hence, we propose an application of Pt-doped single-walled carbon nanotubes as gas sensors and hope to motivate experimental work in this field.</p>},
	keywords = {AB-INITIO, COVALENT FUNCTIONALIZATION, ELECTRONIC-PROPERTIES, INTERMOLECULAR INTERACTIONS, LASER-ABLATION, NO, PLATINUM COMPLEXES, PT(111), SIDEWALL FUNCTIONALIZATION, TRANSITION-METAL},
	isbn = {1932-7447},
	url = {<Go to ISI>://000255649500014},
	author = {Yeung, C. S. and Liu, L. V. and Y. A. Wang*}
}
@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 {823,
	title = {Insights into the xenon-silver halide interaction from a rotational spectroscopic study of XeAgF and XeAgCl},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 842YUTimes Cited: 25Cited Reference Count: 55},
	month = {Jul},
	pages = {3248-3256},
	type = {Article},
	abstract = {XeAgF and XeAgCl have been prepared by laser ablation of Ag metal in the presence of xenon and SF6 or xenon and Cl-2, respectively. Rotational spectra for 12 isotoporners of XeAgF and 16 isotopomers of XeAgCl have been recorded. Analysis of the spectra indicates that (i) both chemical systems are unusually strongly bound compared to conventional van der Waals complexes, (ii) significant charge rearrangement occurs at the xenon nucleus upon formation of both XeAgF and XeAgCl as shown by the Xe-131 nuclear quadrupole coupling constants and (iii) in both XeAgF and XeAgCl the Xe-Ag distance is small compared to the sum of the Xe van der Waals radius and the Ag+ ionic radius. An ab initio study of the two species has been performed. The combined experimental and theoretical investigations indicate that the Xe-Ag interaction is not easily described, but that there is some evidence for weak chemical bonding.},
	keywords = {BASIS-SETS, CL, COMPLEXES, GROUND-STATE, HYPERFINE CONSTANTS, KR, LASER-ABLATION, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, PSEUDOPOTENTIALS},
	isbn = {1463-9076},
	url = {<Go to ISI>://000223041400007},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {538,
	title = {Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 528TMTimes Cited: 17Cited Reference Count: 49},
	month = {Mar},
	pages = {1236-1244},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCAgX (X = F, Cl, Br) in the frequency range 5-22 GHz, Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet of argon. These are the first experimental observations of OCAgF and OCAgBr, and the first high resolution spectroscopic study of OCAgCl. All three molecules are linear, Accurately determined rotational constants have been used to evaluate the various internuclear distances, which are found to be consistent with trends established for OCAuX and OCCuX species. The C-O distances are short, and the M-C distances are significantly longer than those in other molecules containing a metal-carbonyl bond, Precise values of centrifugal distortion constants and halogen nuclear quadrupole coupling constants have also been determined. The coupling constants are compared with the results of previous studies of OCCuX and OCAuX and are used to infer trends in the electron distributions of the molecules. Ab initio calculations have been performed and employed to predict the geometries, vibrational frequencies, and Mulliken valence orbital populations of the various species.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, LASER-ABLATION},
	isbn = {0020-1669},
	url = {<Go to ISI>://000174259300031},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@article {5173,
	title = {Microwave spectrum, structure, and hyperfine constants of Kr-AgCl: Formation of a weak Kr-Ag covalent bond},
	journal = {Journal of Molecular Spectroscopy},
	volume = {206},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 428BNTimes Cited: 29Cited Reference Count: 38},
	month = {Mar},
	pages = {33-40},
	type = {Article},
	abstract = {The pure rotational spectrum of the complex Kr-AgCl has been measured between 8-15 GHz using a cavity pulsed-jet Fourier transform microwave spectrometer. The complex was found to be linear and relatively rigid, with a Kr-Ag bond length of similar to2.641 Angstrom. The Kr-Ag stretching frequency was estimated to be 117 cm(-1). Ab initio calculations performed at the MP2 level of theory gave the geometry, vibration frequencies, Kr-Ag bond dissociation energy, and orbital populations. The Kr-Ag bond dissociation energy was estimated to be -28 kJ mol(-1). The Kr-Ag force constant and dissociation energy are greater than those of Ar-Ag in Ar-AgCl. The chlorine nuclear quadrupole coupling constants show slight changes on complex formation. Ab initio orbital population analysis shows a small shift in sigma -electron density from Kr to Ag on complex formation. The combined experimental and ab initio results are consistent with the presence of a weak Kr-Ag covalent bond. (C) 2001 Academic Press},
	keywords = {ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL SPECTRUM, STABILITY, TRANSITION-METAL COMPLEXES},
	isbn = {0022-2852},
	url = {<Go to ISI>://000168441400004},
	author = {Reynard, L. M. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4971,
	title = {Hyperfine structure in the rotational spectrum of GaF: A comparison of experimental and calculated spin-rotation and electric field gradient tensors},
	journal = {Journal of Molecular Spectroscopy},
	volume = {204},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 380JBTimes Cited: 18Cited Reference Count: 74},
	month = {Dec},
	pages = {184-194},
	type = {Article},
	abstract = {{The high-resolution pure rotational spectrum of Gal; has been measured using a Balle-Flygare-type Fourier transform spectrometer. improved nuclear quadrupolar coupling constants and rotational constants have been obtained along with the first reported fluorine spin-rotation constant for gallium fluoride, C-I ((GaF)-Ga-69-F-19},
	keywords = {ab initio calculations, CHEMICAL-SHIFTS, CONSTANTS, electric field gradient tensors, FINITE BASIS-SET, gallium fluoride, group-13 fluorides, HARTREE-FOCK CALCULATIONS, hyperfine structure, LASER-ABLATION, MICROWAVE-SPECTRUM, MILLIMETER, MOLECULES, MONOFLUORIDE, NMR, nuclear magnetic shielding tensors, quadrupolar coupling, QUADRUPOLE COUPLING-CONSTANTS, rotational spectroscopy, SPECTROSCOPY, spin-rotation constants},
	isbn = {0022-2852},
	url = {<Go to ISI>://000165697100003},
	author = {Wasylishen, R. E. and Bryce, D. L. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4866,
	title = {The hyperfine structures of ScCl and ScF},
	journal = {Journal of Molecular Spectroscopy},
	volume = {199},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 278NYTimes Cited: 20Cited Reference Count: 48},
	month = {Feb},
	pages = {275-283},
	type = {Article},
	abstract = {The Fourier transform microwave spectra of gaseous ScF and ScCl have been measured in their (1)Sigma(+) ground electronic states. Transitions have been observed for ScF (J = 1-0) and for both (SCCl)-Cl-35 and (SCCl)-Cl-37 (J = 1-0 and J = 2-1) in the ground vibrational state, and for (SCCl)-Cl-35 (J = 1-0 and J = 2-1) in the first excited vibrational state. The nuclear quadrupole coupling constants of Sc and of both isotopes of Cl, the spin-rotation constants for all the nuclei and the nuclear spin-nuclear spin constants for both molecules, have been determined. From these hyperfine constants, the electronic structures of ScF and ScCl have been investigated and comparisons have been made to similar molecules. ScCl has been found to be highly ionic. For (ScCl)-Cl-35, the equilibrium bond length has been reevaluated and the vibration frequency and dissociation energy have been estimated. A simple approach to account for the Sc quadrupole coupling constants has been shown to be flawed. (C) 2000 Academic Press.},
	keywords = {DIPOLE-MOMENTS, ELECTRONIC-STRUCTURE, GAUSSIAN-BASIS SETS, LASER-ABLATION, MOLECULAR CALCULATIONS, ROW ATOMS, SCANDIUM MONOCHLORIDE, SINGLET-STATES, SPECTROSCOPY, SPIN INTERACTIONS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000084996900015},
	author = {Lin, W. and Beaton, S. A. and Evans, C. J. and Gerry, M. C. L.}
}
@article {4794,
	title = {The microwave spectra and structures of Ar-AgX (X=F,Cl,Br)},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {3},
	year = {2000},
	note = {ISI Document Delivery No.: 271MWTimes Cited: 68Cited Reference Count: 46},
	month = {Jan},
	pages = {1321-1329},
	type = {Article},
	abstract = {The rotational spectra of the complexes Ar-AgF, Ar-AgCl, and Ar-AgBr have been observed in the frequency range 6-20 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar-Ag stretching frequency estimated as similar to 140 cm(-1). Isotopic data have been used to calculate an r(0) structure for Ar-AgF, while for Ar-AgCl and Ar-AgBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (r(d)) was employed to calculate the structures of Ar-AgCl and Ar-AgBr. The Ar-Ag bond distance has been found to be rather short and to range from 2.56 Angstrom in Ar-AgF to 2.64 Angstrom in Ar-AgBr. Ab initio MP2 and density functional theory calculations for Ar-AgF and Ar-AgCl model the geometries and stretching frequency well, and predict an Ar-Ag bond energy in Ar-AgF of similar to 23 kJ mol(-1). These results indicate that the Ar-AgX complexes are more strongly bound than typical van der Waals complexes. Analysis of the halogen nuclear quadrupole coupling constants was unable to confirm whether extensive electron rearrangement occurs upon formation of the complexes. (C) 2000 American Institute of Physics. [S0021-9606(00)02202-9].},
	keywords = {ARGON VANDERWAALS COMPLEX, DER-WAALS COMPLEXES, ELECTRONIC SPECTROSCOPY, INTERATOMIC POTENTIALS, LASER-ABLATION, METAL ATOMS, PHOTODISSOCIATION SPECTROSCOPY, PHOTOIONIZATION, RARE-GAS COMPLEXES, ROTATIONAL SPECTRUM, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://000084598900029},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4795,
	title = {Noble gas-metal chemical bonds. Microwave spectra, geometries, and nuclear quadrupole coupling constants of Ar-AuCl and Kr-AuCl},
	journal = {Journal of the American Chemical Society},
	volume = {122},
	number = {25},
	year = {2000},
	note = {ISI Document Delivery No.: 332CBTimes Cited: 70Cited Reference Count: 41},
	month = {Jun},
	pages = {6100-6105},
	type = {Article},
	abstract = {The pure rotational spectra of Ar-AuCl and Kr-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes have been found to be linear and are relatively rigid in their ground vibrational states. The noble gas-gold stretching frequencies have been estimated to be 198 and 161 cm(-1) for Ar-AuCl and Kr-AuCl, respectively. From the isotopic data obtained. ro structures have been calculated for both Ar-AuCl and Kr-AuCl, while a partial substitution (r(s)) structure has been obtained for Kr-AuCl. The Ar-Au distance has been found to be 2.47 Angstrom, while the Kr-Au distance is 2.52 Angstrom. Ab initio calculations have been performed at the MP2 level of theory on both complexes to obtain geometries, vibrational frequencies, and dissociation energies. The dissociation energies for Ar-AuCl and Kr-AuCl have been estimated to be 47 and 71 kJ mol(-1), respectively. The nuclear quadrupole coupling constant of Au has been found to change significantly on complex formation (to -259.8 MHz in Ar-AuCl, and -349.9 MHz in Kr-AuCl) from its value in the monomer unit (+9.6 MHz in AuCl), which is consistent with extensive charge rearrangement on formation of the complexes. This, in conjunction with the sizable dissociation energies, indicates that the Ar-Au and Kr-Au bonds are weakly covalent.},
	keywords = {ARGON, ATOMS, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS COMPLEXES, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL, SPECTRUM, STATES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000088054900021},
	author = {Evans, C. J. and Lesarri, A. and Gerry, M. C. L.}
}
@article {4690,
	title = {F-19 nuclear spin-rotation constant of yttrium monofluoride},
	journal = {Journal of Molecular Spectroscopy},
	volume = {198},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 246JGTimes Cited: 11Cited Reference Count: 22},
	month = {Nov},
	pages = {183-185},
	type = {Article},
	keywords = {HALIDES, LASER-ABLATION, MOLECULAR-BEAM, PUMP PROBE, SPECTROSCOPY, SPECTRUM, SRF, STATE},
	isbn = {0022-2852},
	url = {<Go to ISI>://000083160200019},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
