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Raman spectroscopic studies on matrix-isolated phosphorus molecules P4 and P2 (2002)

Kornath, Andreas ; Kaufmann, Alexander ; Torheyden, Martin

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 116 (2002), S. 3323-3326

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The Raman spectra of P4 and P2 molecules have been studied in nitrogen, argon, krypton, and xenon matrices at 15 K. The vibrational frequencies of the P4 molecule are up to 14 cm−1 higher than the experimental gas phase data. This apparent blue-shift is not caused by matrix effects but rather due to an underestimation of the fundamentals in the gas phase as a course of the elevated temperatures. The observed frequencies confirm a recent theoretical prediction on the basis of high-level calculations. From the observed frequencies of the P4 molecule a general valence force field was calculated. © 2002 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1436112

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Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets (2000)

Torheyden, Martin ; Jansen, Georg

Springer

Theoretical chemistry accounts 104 (2000), S. 370-384

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ISSN: 1432-2234

Keywords: Key words: Water dimer ; Symmetry-adapted perturbation theory ; Bond functions ; Basis function subsets

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract. Using a systematic series of basis sets in supermolecular and symmetry-adapted intermolecular perturbation theory calculations it is examined how interaction energies of various water dimer structures change upon addition and shifting of bond functions. Their addition to augmented double- and triple-zeta basis sets brings the sum of the electron correlation contributions to the second-order interaction energy nearly to convergence, while accurate first-order electrostatic and exchange contributions require better than augmented quadruple-zeta quality. A scheme which combines the different perturbation energy contributions as computed in different basis subsets performs uniformly well for the various dimer structures. It yields a symmetry-adapted perturbation theory value of −21.08 kJ/mol for the energy of interaction of two vibrationally averaged water molecules compared to −21.29 kJ/mol when the full augmented triple-zeta basis set is used throughout.