@article {1087,
	title = {Born-Oppenheimer breakdown effects and hyperfine structure in the rotational spectra of SbF and SbCl},
	journal = {Journal of Molecular Spectroscopy},
	volume = {234},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 997WETimes Cited: 7Cited Reference Count: 53},
	month = {Dec},
	pages = {195-203},
	type = {Article},
	abstract = {Pure rotational spectra have been measured for the ground electronic states of SbF and SbCl. The molecules were prepared by laser ablation of Sb metal in the presence of SF6 or Cl-2 respectively. Their spectra were measured with a cavity pulsed jet Fourier transform microwave spectrometer. Although both molecules have two unpaired electrons, they are subject to Hund{\textquoteright}s coupling case (c), and have X(1)0(+) ground states. The spectra have been interpreted with the formalism of (1)Sigma(+) molecules. For both molecules spectra of several isotopomers have been measured in the ground and first excited vibrational states. Large hyperfine splittings attributable to both nuclear quadrupole coupling and nuclear spin-rotation coupling have been observed. A Dunham-type analysis has produced unusually large Born-Oppenheimer breakdown parameters, which are interpreted in terms of the electronic structures of the molecules. (c) 2005 Elsevier Inc. All rights reserved.},
	keywords = {antimony monochloride, antimony monofluoride, BISMUTH IODIDE BII, Born-Oppenheimer, breakdown, COUPLING CASE C, DEPENDENCE, DUNHAM COEFFICIENTS, Fourier transform microwave spectroscopy, GROUND-STATE, hyperfine structure, ISOTOPE, laser ablation, MASS DEPENDENCE, MICROWAVE-SPECTRUM, pulsed jets, VII DIATOMIC-MOLECULES, VISIBLE BANDS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000234278700001},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {821,
	title = {The pure rotational spectra and hyperfine constants of SbN and SbP},
	journal = {Physical Chemistry Chemical Physics},
	volume = {6},
	number = {19},
	year = {2004},
	note = {ISI Document Delivery No.: 858PQTimes Cited: 14Cited Reference Count: 54},
	pages = {4579-4585},
	type = {Article},
	abstract = {The pure rotational spectra of antimony mononitride, SbN, and antimony monophosphide, SbP, have been recorded within the frequency range 6-26 GHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Sb and reaction of the resulting plasma with suitable precursors in the backing gas of the jet. For SbN the J = 1-0 transition was measured for the vibrational ground state of four isotopomers, two of which were also seen in the v = 1 excited state. For SbP the J = 1-0 and 2-1 transitions have been observed for two isotopomers in the ground plus v = 1 and v = 2 excited vibrational states. Accurate spectroscopic constants, including Born-Oppenheimer breakdown terms for Sb and N, have been obtained from the spectra. Precise equilibrium bond lengths r(e) have been determined. Hyper. ne constants including nuclear quadrupole coupling constants and nuclear spin-rotation constants have been evaluated for both molecules, and are compared with the results of density functional calculations.},
	keywords = {APPROXIMATION, DENSITY-FUNCTIONAL THEORY, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, FIELD SHIFT, ISOTOPE, NMR CHEMICAL-SHIFTS, NUCLEAR MAGNETIC SHIELDINGS, ORDER REGULAR, QUADRUPOLE-MOMENT, SPIN-ROTATION},
	isbn = {1463-9076},
	url = {<Go to ISI>://000224204600010},
	author = {Cooke, S. A. and Gerry, M. C. L.}
}
@article {824,
	title = {The rotational spectrum, nuclear field shift effects, Pt-195 nuclear spin-rotation constant, and electric dipole moment of PtSi},
	journal = {Journal of Molecular Spectroscopy},
	volume = {223},
	number = {2},
	year = {2004},
	note = {ISI Document Delivery No.: 771HGTimes Cited: 11Cited Reference Count: 52},
	month = {Feb},
	pages = {185-194},
	type = {Article},
	abstract = {The pure rotational spectrum of the X(1)Sigma(+) ground electronic state of platinum monosilicide has been measured for nine isotopomers. For the most abundant isotopomer, (PtSi)-Pt-194-Si-28, the J = 1-0 and the J = 2-1 transitions were recorded up to the fourth vibrationally excited state. The data set obtained enabled a multi-isotopomer fit to a Dunham-type expression and the constants Y-01, Y-02, Y-11, Y-21, and Y-31 were determined. In the process of fitting the data it was necessary to include Born-Oppenheimer breakdown correction terms and the values and significance of these terms are discussed. Strong evidence is presented indicating within the rotational spectrum the presence of field shift effects due to the finite size of the Pt nucleus. The nuclear spin-rotation constant, C-I(Pt-195) is found to be 30.98(157)kHz in the ground vibrational state. Hyperfine structure arising from the Si-29 nucleus was not observed. The measurement of Stark shifts in the rotational spectrum of PtSi has enabled the determination of the dipole moments for the (PtSi)-Pt-194-Si-28 and (PtSi)-Pt-196-Si-28 isotopomers. Published by Elsevier Inc.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CHARGE RADII, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, EXCHANGE, HYPERFINE CONSTANTS, ISOTOPE, STATES, TRANSFORM MICROWAVE SPECTROSCOPY, WAVE SPECTRA},
	isbn = {0022-2852},
	url = {<Go to ISI>://000188779100010},
	author = {Cooke, S. A. and Gerry, M. C. L. and Brugh, D. J. and Suenram, R. D.}
}
@article {4842,
	title = {Hydrogen bonding and catalysis: A novel explanation for how a single amino acid substitution can change the pH optimum of a glycosidase},
	journal = {Journal of Molecular Biology},
	volume = {299},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 318NCTimes Cited: 96Cited Reference Count: 58},
	month = {May},
	pages = {255-279},
	type = {Article},
	abstract = {The pH optima of family 11 xylanases are well correlated with the nature of the residue adjacent to the acid/base catalyst. In xylanases that function optimally under acidic conditions, this residue is aspartic acid, whereas it is asparagine in those that function under more alkaline conditions. Previous studies of wild-type (WT) Bacillus circulans xylanase (BCX), with an asparagine residue at position 35, demonstrated that its pH-dependent activity follows the ionization states of the nucleophile Glu78 (pK(a) 4.6) and the acid/base catalyst Glu172 (pK(a) 6.7). As predicted from sequence comparisons, substitution of this asparagine residue with an aspartic acid residue (N35D BCX) shifts its pH optimum from 5.7 to 4.6, with an similar to 20 \% increase in activity. The bell-shaped pH-activity profile of this mutant enzyme follows apparent pK(a) values of 3.5 and 5.8. Based on C-13-NMR titrations, the predominant pK(a) values of its active-site carboxyl groups are 3.7 (Asp35), 5.7 (Glu78) and 8.4 (Glu172). Thus, in contrast to the WT enzyme, the pH-activity profile of N35D BCX appears to be set by Asp35 and Glu78. Mutational, kinetic, and structural studies of N35D BCX, both in its native and covalently modified 2-fluoro-xylobiosyl glycosyl-enzyme intermediate states, reveal that the xylanase still follows a double-displacement mechanism with Glu78 serving as the nucleophile. We therefore propose that Asp35 and Glu172 function together as the general acid/base catalyst, and that N35D BCX exhibits a "reverse protonation" mechanism in which it is catalytically active when Asp35, with the lower pK(a), is protonated, while Glu78, with the higher pK(a), is deprotonated. This implies that the mutant enzyme must have an inherent catalytic efficiency at least 100-fold higher than that of the parental WT, because only similar to 1\% of its population is in the correct ionization state for catalysis at its pH optimum. The increased efficiency of N35D BCX, and by inference all "acidic" family 11 xylanases, is attributed to the formation of a short (2.7 Angstrom) hydrogen bond between Asp35 and Glu172, observed in the crystal structure of the glycosyl-enzyme intermediate of this enzyme, that will substantially stabilize the transition state for glycosyl transfer. Such a mechanism may be much more commonly employed than is generally realized, necessitating careful analysis of the pH-dependence of enzymatic catalysis. (C) 2000 Academic Press.},
	keywords = {3-DIMENSIONAL STRUCTURE, 4-BETA-XYLANASES, ACTIVE-SITE, BACILLUS-CIRCULANS XYLANASE, CYCLODEXTRIN GLYCOSYLTRANSFERASE, electrostatics, ENDO-1, GLYCOSYL-ENZYME INTERMEDIATE, ISOTOPE, MOLECULAR-WEIGHT, NMR, NUCLEAR-MAGNETIC-RESONANCE, nucleophile, PANCREATIC ALPHA-AMYLASE, pH-dependent enzyme mechanism, SHIFT, TRICHODERMA-REESEI, X-RAY CRYSTALLOGRAPHY, X-ray structure},
	isbn = {0022-2836},
	url = {<Go to ISI>://000087289400019},
	author = {Joshi, M. D. and Sidhu, G. and Pot, I. and Brayer, G. D. and Withers, S. G. and McIntosh, L. P.}
}
@article {4471,
	title = {Rotational spectra and hyperfine constants of ZrO and ZrS},
	journal = {Journal of Chemical Physics},
	volume = {110},
	number = {22},
	year = {1999},
	note = {ISI Document Delivery No.: 199FFTimes Cited: 32Cited Reference Count: 49},
	month = {Jun},
	pages = {10715-10724},
	type = {Article},
	abstract = {The pure rotational spectra of ZrO and ZrS have been recorded using cavity Fourier transform microwave spectroscopy in the frequency range 9-26 GHz. The molecules were generated by laser ablation of a solid Zr rod in the presence of 0.05\% of O-2 or H2S, respectively, in either argon or neon. Rotational spectra of five previously unobserved isotopomers of ZrO in the X(1)Sigma(+) state have been measured. Spectra for all five (ZrS)-S-32 isotopomers and for the (ZrS)-Zr-90-S-34 isotopomer in natural abundance have also been measured; this is the first report of pure rotational transitions for ZrS. Transitions in several excited vibrational states were also measured for the most abundant isotopomers of both species. Atomic mass-dependent Born-Oppenheimer breakdown correction terms were determined by fitting the data obtained for each molecule to a Dunham-like expression. Values for the equilibrium bond lengths of the two species were also calculated from the results of these fits. For both the (ZrS)-Zr-91-S-32 and (ZrO)-Zr-91-O-16 isotopomers, nuclear hyperfine structure due to the zirconium nucleus was observed and values for eQ(q0) (Zr-91) and C-I (Zr-91) have been determined. A rotational transition in the low lying a (3)Delta state of ZrS has also been observed. (C) 1999 American Institute of Physics. [S0021-9606(99)00121-X].},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, COEFFICIENTS, DEPENDENCE, DIATOMIC-MOLECULES, DIPOLE-MOMENTS, DUNHAM, FOURIER-TRANSFORM SPECTROSCOPY, ISOTOPE, LOW-TEMPERATURE, METAL-OXIDES, REFRACTORY MOLECULES, ZIRCONIUM OXIDE},
	isbn = {0021-9606},
	url = {<Go to ISI>://000080469200010},
	author = {Beaton, S. A. and Gerry, M. C. L.}
}
@article {3572,
	title = {ROTATIONAL SPECTRA OF THE MIXED RARE-GAS DIMERS NE-KR AND AR-KR},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RP715Times Cited: 29Cited Reference Count: 40},
	month = {Aug},
	pages = {2827-2833},
	type = {Article},
	abstract = {Pure rotational spectra of several isotopomeric species of the rare gas dimers Ne-Kr and Ar-Kr have been measured using a pulsed jet cavity microwave Fourier transform spectrometer. Equilibrium internuclear distances have been evaluated by taking advantage of the isotopic data, for both these dimers and three Xe-containing dimers, whose spectra were reported earlier [Jager et al., J. Chem. Phys. 99, 919(1993)]. The dipole moments have been estimated using the {\textquoteright}{\textquoteright}pi/2-pulse{\textquoteright}{\textquoteright} excitation condition. Kr-83 nuclear quadrupole hyperfine structure has been observed in some rotational transitions of Ne-20-Kr-83 and of Ar-Kr-83, and the corresponding quadrupole coupling constants have been derived. (C) 1995 American Institute of Physics.},
	keywords = {CONSTANTS, DEPENDENCE, DIATOMIC-MOLECULES, DUNHAM COEFFICIENTS, EXCITED-STATES, FABRY-PEROT CAVITY, ISOTOPE, POTENTIALS, TRANSFORM MICROWAVE SPECTROSCOPY, ULTRAVIOLET-LASER SPECTROSCOPY, XE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RP71500006},
	author = {Xu, Y. J. and Jager, W. and Djauhari, J. and Gerry, M. C. L.}
}
