@article {1417,
	title = {Threshold ion-pair production spectroscopy of HCN},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {7},
	year = {2006},
	note = {ISI Document Delivery No.: 014IPTimes Cited: 4Cited Reference Count: 32},
	month = {Feb},
	pages = {5},
	type = {Article},
	abstract = {The spectroscopic technique of threshold ion-pair production spectroscopy (TIPPS) has been applied to the triatomic molecule HCN. We have recorded the total ion-pair yield and TIPP spectra for the HCN -> H++CN- process using coherent vacuum ultraviolet excitation. From the simulation of our high-resolution TIPP spectrum we have precisely measured the HCN ion-pair threshold E-IP(0) to be 122 244 +/- 4 cm(-1). This value could be used to determine the bond dissociation energy D-0(H-CN) to unprecedented accuracy. Our fitting result also showed that rotationally excited instead of cold CN- fragment is favored as the ion-pair dissociation product in the threshold region.},
	keywords = {CN, DCN, DYNAMICS, ELECTRONIC STATES, MOLECULE, NM, PHOTO-DISSOCIATION, PHOTODISSOCIATION, PHOTOIONIZATION, TIPPS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000235473500018},
	author = {Hu, Q. J. and Zhang, Q. and Hepburn, J. W.}
}
@article {719,
	title = {Laser spectroscopy of VS: hyperfine and rotational structure of the C-4 Sigma(-)-X-4 Sigma(-) transition},
	journal = {Journal of Molecular Spectroscopy},
	volume = {220},
	number = {1},
	year = {2003},
	note = {ISI Document Delivery No.: 699VMTimes Cited: 11Cited Reference Count: 20},
	month = {Jul},
	pages = {87-106},
	type = {Article},
	abstract = {The (0,0) and (0, 1) bands of the C(4)Sigma(-)-X(4)Sigma(-) electronic transition of VS (near 809 and 846 nm, respectively) have been recorded at high resolution by laser-induced fluorescence, following the reaction of laser-ablated vanadium atoms with CS2 under supersonic free-jet conditions. A least squares fit to the resolved hyperfine components of the rotational lines gives the rotational constants and bond lengths as C(4)Sigma(-): B-o = 0.188898 +/- 0.000027 cm(-1), r(o) = 2.1315 Angstrom; X(4)Sigma(-): B-0 = 0.203684 +/- 0.000025 cm(-1), r(o) = 2.0526 Angstrom. The electron spin parameters for the two states show that there are some similarities between the states of VS and those of VO, but the hyperfine parameters show that the compositions of the partly filled molecular orbitals are by no means the same. The ground state Fermi contact parameter of VS, b (X(4)Sigma(-)), is only 58\% of that of the ground state of VO, which implies that the sigma orbital of the ground sigmadelta(2) electron configuration has less than 50\% vanadium 4s character. Similarly, the excited state Fermi contact parameter, b(C(4)Sigma(-)), is very much smaller than that of VO. No local rotational perturbations have been found in the C(4)Sigma(-) state of VS, though an internal hyperfine perturbation between the F-2 and F-3 electron components at low N confuses the hyperfine structure and induces some forbidden (DeltaJ = +/-2) rotational branches. (C) 2003 Elsevier Science (USA). All rights reserved.},
	keywords = {BAND, ELECTRONIC STATES, NBO, OXIDES, PERTURBATIONS, RESOLUTION, S-STARS, SPECTRA, SYSTEM, VO},
	isbn = {0022-2852},
	url = {<Go to ISI>://000184076700010},
	author = {Ran, Q. and Tam, W. S. and Cheung, A. S. C. and Merer, A. J.}
}
@article {419,
	title = {The E (3)Pi-X (3)Delta transition of jet-cooled TiO observed in absorption},
	journal = {Journal of Molecular Spectroscopy},
	volume = {212},
	number = {2},
	year = {2002},
	note = {ISI Document Delivery No.: 561KZTimes Cited: 7Cited Reference Count: 43},
	month = {Apr},
	pages = {133-141},
	type = {Article},
	abstract = {The (0,0) and (1,0) bands of the E(3)Pi-X (3)Delta transition of TiO in the near-infrared have been recorded by frequency modulated laser absorption spectroscopy in a laser ablation/free jet expansion source. The observed linewidths (FWHM) varied from 300 to 500 MHz according to the expansion conditions and are dominated by residual Doppler broadening in the unskimmed source. Data for the (0,0) band have been obtained for TiO molecules containing all the naturally occurring Ti isotopes but, for the weaker (1,0) band, only for (TiO)-Ti-48. Rotational constants for the two upper state vibrational levels were derived by fitting the data to an effective Hamiltonian; equilibrium parameters have been calculated. The experimental results are compared to the results of ab initio calculations on the E-X system. Ab initio results for the b-a system and for the lowest (3)Sigma(-) state are also presented. They indicate that the D (3)Sigma(-) state is not a very low-lying state. (C) 2002 Elsevier Science (USA).},
	keywords = {0, 0 BAND, DOUBLING PARAMETERS, electronic absorption spectroscopy, ELECTRONIC STATES, ENERGIES, FOURIER-TRANSFORM SPECTROSCOPY, laser spectroscopy, MOLECULES, RESOLUTION, ROTATIONAL ANALYSIS, TITANIUM MONOXIDE, titanium oxide, VO},
	isbn = {0022-2852},
	url = {<Go to ISI>://000176140900001},
	author = {Kobayashi, K. and Hall, G. E. and Muckerman, J. T. and Sears, T. J. and Merer, A. J.}
}
@article {5059,
	title = {Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules},
	journal = {Journal of Molecular Structure},
	volume = {561},
	number = {1-3},
	year = {2001},
	note = {ISI Document Delivery No.: 420KQTimes Cited: 5Cited Reference Count: 29},
	month = {Apr},
	pages = {17-28},
	type = {Article},
	abstract = {The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS},
	isbn = {0022-2860},
	url = {<Go to ISI>://000168004500002},
	author = {Endo, K. and Shimada, S. and Ida, T. and Suhara, M. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {3236,
	title = {ISOTOPE AND HYPERFINE-STRUCTURE IN THE ORANGE SYSTEM OF FEO - EVIDENCE FOR 2 5-DELTA(I) EXCITED-STATES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {170},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QT231Times Cited: 29Cited Reference Count: 27},
	month = {Apr},
	pages = {449-465},
	type = {Article},
	abstract = {The orange system of FeO has been reinvestigated using low-temperature molecular beam laser-induced fluorescence spectra, obtained by supersonic jet cooling. Two new weak bands have been found, and analyses of some of the previously known bands extended. Measurements of the Fe-54-Fe-56 isotope shifts have been made for most of the bands, and the hyperfine structure of the low-J lines has been recorded for two of the strongest bands of (FeO)-Fe-57. The isotope shifts are consistent with the presence of two (5) Delta(i)-(5) Delta(i) transitions lying within 1000 cm(-1); the origins of the Omega = 4 spin components lie at 5583 and 6110 Angstrom, respectively. The hyperfine patterns and the spin-orbit structure indicate that the upper state electron configurations are (3d delta)(3) (3d pi)(2) (3d sigma)(1), (D5 Delta(i), 5583 Angstrom) and O(2p pi)(3) (4s sigma)(1) (3d delta)(3)(3d pi)(3), (D{\textquoteright}(5) Delta(i), 6110 Angstrom). The bond length in the D{\textquoteright} state (r(0) = 1.654 Angstrom) has been obtained from a deperturbation of the 6110 Angstrom band; it is only 0.035 Angstrom longer than in the ground state, which indicates that electron promotion between the two pi orbitals, nominally O(2p pi) and Fe(3d pi), has only a small effect on the strength of the bonding. The new isotope data still do not clarify the vibrational assignments of the higher levels, which are disorganized by extensive electronic perturbations. (C) 1995 Academic Press, Inc.},
	keywords = {COO, ELECTRONIC STATES, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, MOLECULES, PARAMETERS, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QT23100013},
	author = {Barnes, M. and Fraser, M. M. and Hajigeorgiou, P. G. and Merer, A. J.}
}
@article {2713,
	title = {ROTATIONAL ANALYSIS OF THE A{\textquoteright}(5)DELTA-X(5)PI TRANSITION OF CRO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {160},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: LJ188Times Cited: 17Cited Reference Count: 25},
	month = {Jul},
	pages = {289-310},
	type = {Article},
	keywords = {0, 0 BAND, DOUBLING PARAMETERS, ELECTRONIC STATES, FOURIER-TRANSFORM SPECTROSCOPY, HIGHER MULTIPLICITY, METAL OXIDES, MOLECULES, MOO, QUARTET, SYSTEM},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1993LJ18800024},
	author = {Barnes, M. and Hajigeorgiou, P. G. and Merer, A. J.}
}
