نتایج جستجو برای: ground electronic state
تعداد نتایج: 1163329 فیلتر نتایج به سال:
the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...
We present first-principles calculated electronic and optical properties of some SiGe alloys. The ground-state, electronic excitations and optical properties have been calculated with Ge and Si atoms arranged in different ways among the sites of a diamond-type lattice. For the ground state a DFT-LDA scheme and for the electronic excitations a DFT-GW approach have been respectively used. For the...
A RCCSD(T)/cc-pVQZ potential energy surface is constructed for the HOCO radical in the ground electronic state and used to compute rotation-vibration levels of HOCO and DOCO. Two numerical strategies are employed to study in detail the wave function properties. The importance of stretch-bend coupling, such as ν4/ν5 and ν3/ν4, for the internal dynamics is demonstrated. The rotational constants c...
The ring opening of a dithienylethene photoswitch incorporated in a bridged boron-dipyrromethene - dithienylethene molecular dyad was investigated with ultrafast spectroscopy. Coherent vibrations in the electronic ground state of the boron-dipyrromethene are triggered after selective photoexcitation of the closed dithienylethene indicating vibrational coupling although the two moieties are elec...
The magnetic structure and electronic ground state of the layered perovskite Ba(2)IrO(4) have been investigated using x-ray resonant magnetic scattering. Our results are compared with those for Sr(2)IrO(4), for which we provide supplementary data on its magnetic structure. We find that the dominant, long-range antiferromagnetic order is remarkably similar in the two compounds and that the elect...
We report the ionic photoproducts produced following photoexcitation of mass selected IBr(CO2)n , n50 – 14, cluster ions at 790 and 355 nm. These wavelengths provide single state excitation to two dissociative states, corresponding to the A8 P1/2 and B 2 S1/2 1 states of the IBr chromophore. Excitation of these states in IBr leads to production of I1Br and Br1I*, respectively. Potential energy ...
Electronic structure of magnetic 3d metals: Ground state, Fermi surface and photoemission properties
This paper deals with a general class of algorithms for the solution fixed-point problems that we refer to as Anderson–Pulay acceleration . family includes DIIS technique and its variant sometimes called commutator-DIIS, both introduced by Pulay in 1980s accelerate convergence self-consistent field procedures quantum chemistry, well related Anderson which dates back 1960s, wealth techniques the...
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