@article {1386,
title = {Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory},
journal = {Journal of Computational Chemistry},
volume = {27},
number = {2},
year = {2006},
note = {ISI Document Delivery No.: 999IGTimes Cited: 3Cited Reference Count: 52},
month = {Jan},
pages = {163-173},
type = {Article},
abstract = {Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N-2, P-2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrational frequency omega(e), vibrational anharmonicity omega(e)x(e), rotational constant B-e, centrifugal distortion constant D-e, the vibration-rotation interaction constant alpha(e), and the vibrational zero-point energy E-n(0), were generated in an effort to establish a reliable database for electron spectroscopy. By comparison with experimental values and a similar model with an established larger Slater-type basis set, et-QZ3P-xD, it was found that this model provides reliably accurate results at reduced computational costs, for both the ground and excited states of the molecules. The over all errors of all eight lowest lying electronic states of the molecules under study using the effective basis set are r(e)(+/- 4\%), omega(e)(+/- 5\% mostly without exceeding +/- 20\%), omega(e)x(e)(+/- 5\% mostly without exceeding 20\%, much more accurate than a previous study on this constant of +/- 30\%), B-e(+/- 8\%), D-e(+/- 10\%), alpha(e)(+/- 10\%), and E-n(0)(+/- 10\%). The accuracy obtained using the ATZP basis set is very competitive to the larger et-QZ3P-xD basis set in particular in the ground electronic states. The overall errors in r(e), omega(e)x(e) and alpha(e) in the ground states were given by +/- 0.7, +/- 10.1, and +/- 8.4\%, respectively, using the efficient ATZP basis set, which is competitive to the errors of +/- 0.5, +/- 9.2, and +/- 9.1\%, respectively for those constants using the larger et-QZ3P-xD basis set. The latter basis set, however, needs approximately four times of the CPU time on the National Supercomputing Facilities (Australia). Due to the efficiency of the model (TD-DFT, SAOP and ATZP), it will be readily applied to study larger molecular systems. (c) 2005 Wiley Periodicals, Inc.},
keywords = {Density Function Theroy, diatomic molecules, DIPOLE-MOMENT, ELECTRONIC-STRUCTURE, emission, EXCITATION-ENERGIES, excited, FREQUENCIES, GAUSSIAN-BASIS SETS, ground state, INDUCED POLARIZATION FUNCTIONS, ORBITALS, POTENTIALS, SPECTRA, spectroscopic constants, STATES, SURFACES},
isbn = {0192-8651},
url = {://000234382400005},
author = {Falzon, C. T. and Chong, D. P. and Wang, F.}
}
@article {4428,
title = {N-14 hyperfine structure in the pure rotational spectrum of (MgNC)-Mg-24-N-14-C-12},
journal = {Journal of Molecular Spectroscopy},
volume = {189},
number = {1},
year = {1998},
note = {ISI Document Delivery No.: ZM048Times Cited: 12Cited Reference Count: 44},
month = {May},
pages = {40-45},
type = {Article},
abstract = {The pure rotational spectrum of (MgNC)-Mg-24-N-14-C-12, between 11.9 and 23.9 GHz, has been measured using a pulsed jet Fourier transform microwave spectrometer. The hyperfine structure due to the N-14 nucleus has been measured, and the nuclear quadrupole coupling, Fermi contact, and dipole-dipole interaction constants have been determined. The ionic character of the metal-isocyanide bond has been investigated through the nuclear quadrupole and magnetic hyperfine parameters. (C) 1998 Academic Press.},
keywords = {ABINITIO, INTERSTELLAR, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PARAMETERS, PREDICTION, RESONANCE, SEARCHES, spectroscopic constants},
isbn = {0022-2852},
url = {://000073499500005},
author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {4147,
title = {Nuclear hyperfine interactions in the microwave spectrum of aluminium isocyanide},
journal = {Chemical Physics Letters},
volume = {278},
number = {1-3},
year = {1997},
note = {ISI Document Delivery No.: YF643Times Cited: 23Cited Reference Count: 34},
month = {Oct},
pages = {9-15},
type = {Article},
abstract = {The pure rotational spectrum of AINC has been measured between 11.9 and 24.0 GHz using a pulsed jet Fourier transform microwave spectrometer. The molecule was produced using a laser ablation source, in which the ablated Al metal reacted with cyanogen present in the Ar backing gas of the jet. Hyperfine structure due to both the Al-27 and N-14 nuclei has been observed. Nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for both nuclei along with an Al-N nuclear spin-spin coupling constant. The electronic structure of AINC has been investigated by estimating the degree of sp-hybridisation of the Al and N bonding orbitals. Comparisons have been made to similar linear metal isocyanide and aluminium halide species. (C) 1997 Elsevier Science B.V.},
keywords = {ABINITIO, ALCL, interactions, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PREDICTION, ROTATIONAL SPECTRUM, SPECTROMETER, spectroscopic constants, SPIN},
isbn = {0009-2614},
url = {://A1997YF64300002},
author = {Walker, K. A. and Gerry, M. C. L.}
}