Ab initio theoretical study of the methyl and phosphine torsion modes in ethylphosphine

Smeyers, Yves G.; Melendez, F. J.
February 1997
Journal of Chemical Physics;2/1/1997, Vol. 106 Issue 5, p1709
Academic Journal
Determines the far infrared (FIR) methyl and phosphine torsional frequencies and intensities theoretically in ethylphosphone from ab initio calculations. Restricted Hamiltonian operator; Dynamical symmetry; Intensity determination; Energy level calculations; Intensity calculations.


Related Articles

  • A theoretical determination of the methyl and aldehydic torsion far-infrared spectrum of propanal-d[sub 0] with the vibrational zero point correction. Smeyers, Y. G.; Villa, M. // Journal of Chemical Physics;3/8/2002, Vol. 116 Issue 10, p4087 

    The methyl and aldehydic torsions far-infrared (FIR) spectrum of standard propanal is determined theoretically taking into account the vibrational zero point energy (ZPE) of the remaining small amplitude vibration modes in an anharmonic approach. For this purpose, the potential energy function...

  • The torsional spectrum of CD3CD3. Moazzen-Ahmadi, N.; McKellar, A. R. W.; Johns, J. W. C.; Ozier, I. // Journal of Chemical Physics;2/15/1991, Vol. 94 Issue 4, p2387 

    The far-infrared spectrum of gaseous CD3CD3 has been measured in the region of the torsional fundamental under relatively large pressure-path length conditions. The observations were made using a modified Bomem spectrometer at a resolution of 0.016 cm-1, an absorption path of 20 m, and a gas...

  • Synthesis of tris(2-pyridyl)phosphine from red phosphorus and 2-bromopyridine in the CsF-NaOH-DMSO superbasic system. Malysheva, S.; Korocheva, A.; Belogorlova, N.; Artem'ev, A.; Gusarova, N.; Trofimov, B. // Doklady Chemistry;Aug2012, Vol. 445 Issue 2, p164 

    The article presents a study which examines the synthesis of tris(2-pyridyl)phosphine from red phosphorus and 2-bromopyridine in the superbasic system of CsF-NaOH-DMSO. The study uses infrared (IR) spectra which was recorded as KBr pellets on a Bruker infrared spectroscopy (IFS)-25...

  • The structure of diaminodurene and the dynamics of the methyl groups. Sobczyk, L.; Prager, M.; Sawka-Dobrowolska, W.; Bator, G.; Pawlukojć, A.; Grech, E.; Van Eijck, L.; Ivanov, A.; Rols, S.; Wuttke, J.; Unruh, T. // Journal of Chemical Physics;4/28/2009, Vol. 130 Issue 16, p164519 

    Diaminodurene crystallizes in the orthorhombic space group Pbca, with eight molecules in the unit cell. Four inequivalent methyl groups with different environments exist in a molecule. The amino groups are also different, which is well reflected in infrared spectra. Two tunneling modes are...

  • CCSD(T) study of the far-infrared spectrum of ethyl methyl ether. Senent, M. L.; Ruiz, R.; Villa, M.; Domínguez-Gómez, R. // Journal of Chemical Physics;2/14/2009, Vol. 130 Issue 6, pN.PAG 

    Band positions and intensities for the far-infrared bands of ethyl methyl ether are variationally determined from a three-dimensional (3D) potential energy surface calculated with CCSD(T)/cc-pVTZ theory. For this purpose, the energies of 181 selected geometries computed optimizing 3n-9...

  • Photon pairs produce spectral-radiance data. Lewotsky, Kristin // Laser Focus World;Aug97, Vol. 33 Issue 8, p42 

    Reports on the development of a method to measure absolute infrared spectral radiance to an initial accuracy of better than three percent using optical-parametric-downconversion techniques at the National Institute of Standards and Technology in Maryland. Description of the method; Mechanism of...

  • Raman And Infrared Spectra Of Hydrated 5-Nitrouracil Molecule. Rastogi, V. K.; Palafox, M. Alcolea; Guerrero-Martínez, A.; Tardajos, G.; Kumar, Padam; Kumar, Hitesh // AIP Conference Proceedings;8/6/2010, Vol. 1267 Issue 1, p654 

    The article presents an abstract of the research paper related to the Raman and Infrared spectrum analysis of 5-nitrouracil molecule.

  • Liquid polymer conformation on solid surfaces. Novotny, V. J.; Hussla, I.; Turlet, J.-M.; Philpott, M. R. // Journal of Chemical Physics;5/15/1989, Vol. 90 Issue 10, p5861 

    Infrared spectra of thin films of polyperfluoroethers on metal and silicon dioxide surfaces were obtained for films with thicknesses between 1 and 1000 nm by p-polarized reflection and modulated polarization techniques. Changes in frequencies and relative intensities of vibrational peaks with...

  • Rotationally resolved infrared spectrum of the Cl[sup -]-H[sub 2] anion complex. Wild, D. A.; Wild, D.A.; Wilson, R. L.; Wilson, R.L.; Weiser, P. S.; Weiser, P.S.; Bieske, E. J.; Bleske, E.J. // Journal of Chemical Physics;12/8/2000, Vol. 113 Issue 22 

    The mid-infrared spectrum of the [sup 37]Cl[sup -]-H[sub 2] anion complex has been measured over the 3990-4050 cm[sup -1] range (H-H stretch region) using infrared vibrational predissociation spectroscopy. The spectrum features a well resolved Σ-Σ transition red shifted by 156 cm[sup -1]...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics