(2)T2g ? (1)A1g photo-electron spectrum of octahedral tungsten hexacarbonyl.

Title (2)T2g ? (1)A1g photo-electron spectrum of octahedral tungsten hexacarbonyl.
Authors B. Nikoobakht
Journal Phys Chem Chem Phys
DOI 10.1039/c6cp06538d

The (2)T2g ? (1)A1g photo-electron spectrum of octahedral tungsten hexacarbonyl W(CO)6 is investigated quantum dynamically. The photo-electron spectrum is calculated by construction of a model Hamiltonian in which the T2g ? (2a1g ? 2eg ? 2t2g) Jahn-Teller (JT) problem up to second-order vibronic coupling (including all possible bilinear terms) together with the spin-orbit (SO) coupling up to the zeroth-order SO splitting is treated. A computational method was suggested to generate all vibronic coupling parameters of the Hamiltonian model and potential energy surfaces (PESs) based on fitting of the minimum eigenvalue of the Hamiltonian model to the adiabatic energies of the energetically lowest branch of the (2)T2g electronic state of W(CO)6(+)?. This calculation was performed using density functional theory (DFT), and the photo-electron spectrum produced in this way was found to be in good agreement with the experimental results.

Citation B. Nikoobakht.(2)T2g ? (1)A1g photo-electron spectrum of octahedral tungsten hexacarbonyl.. Phys Chem Chem Phys. 2016;18(48):3335733368. doi:10.1039/c6cp06538d

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See more Tungsten products. Tungsten (atomic symbol: W, atomic number: 74) is a Block D, Group 6, Period 6 element with an atomic weight of 183.84. The number of electrons in each of tungsten's shells is [2, 8, 18, 32, 12, 2] and its electron configuration is [Xe] 4f14 5d4 6s2. Tungsten Bohr ModelThe tungsten atom has a radius of 139 pm and a Van der Waals radius of 210 pm. Tungsten was discovered by Torbern Bergman in 1781 and first isolated by Juan José Elhuyar and Fausto Elhuyar in 1783. In its elemental form, tungsten has a grayish white, lustrous appearance. Elemental TungstenTungsten has the highest melting point of all the metallic elements and a density comparable to that or uranium or gold and about 1.7 times that of lead. Tungsten alloys are often used to make filaments and targets of x-ray tubes. It is found in the minerals scheelite (CaWO4) and wolframite [(Fe,Mn)WO4]. In reference to its density, Tungsten gets its name from the Swedish words tung and sten, meaning heavy stone.

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