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energy of 6200 cm−1 (∼ 9000 K). The emission spectrum of CH 4 at 1000 K is calculated with the complete set of Einstein coefficients and compared with the one obtained from the HITRAN database. Gaps in the database are realistically filled in by the calcul ated spectrum.

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The Born–Oppenheimer Approximation The first stepof the adiabatic description is the Born–Oppenheimer approximation, according to which the nuclear kinetic energy is neglected, and the nuclear configuration is fixed at the position R. variation of a single coordinate q

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Oscillator strengths, first-order properties, and nuclear

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k is the size of the bounding box over which periodic boundary conditions are imposed on the wave function. The bounding box contains an integral number of primitive unit cells, equal to the number of distinct Bloch wavevectors k [13] for which the KS equations must be solved. L k needs to be sufficiently large so that the computational

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According to the Born-Oppenheimer approximation, the electronic mo- tion and the nuclear motion can therefore be separated, i.e., the positions of the at- oms and thus bond lengths do not change while ionization takes place.

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Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2) Martin Schu¨tz1 1Institute of Physical and Theoretical Chemistry, University of Regensburg, Universit¨atsstraße 31, D-93040 Regensburg, Germany∗ We describe theory and implementation of oscillator strengths, orbital-relaxed first-order proper-

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Ab initio phonon calculations in mixed systems

Abstract: We report the application of the quantum approach, which takes full ac- Int.J.Mol.Sci.2002, 3 191 exchange ones, is the so-called standard adiabatic approach based on the Born-Oppenheimer sepa-ration of the electronic and nuclear motion [1]. Within this approach the theoretical study proceeds