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Molecular orbital methods in organic chemistry
Molecular orbital methods in organic chemistry

... Received March 23, 1970 ...
Ab initio Quantum and ab initio Molecular Dynamics of the
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... The nonlinear optical properties of organic materials have been subject to extensive studies aimed not only to the understanding of their intrinsic origin but also to the possible use of these systems in photonic applications. In this regard, different authors have considered the possibility of expl ...
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... temperature measurement uncertainties for CN are higher and are expected to be comparable with those for N2. In low pressure plasma the rotational temperature (Trot) is assumed to be a good approximation of gas (kinetic) temperature [5]. The rotational temperature was determined from the N2+ spectru ...
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Rotational Motion

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... states. The molecular geometry is fixed within the harmonic approximation, and the cubic anharmonic term permits a change in molecular geometry between the vibrational ground and excited state. However, it has been recognized that the anharmonicity alone is too small to account for the observed vibr ...
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... •Even though there is splitting, the transitions between the splitting can not always be observed. •The dimer has a long chain on the propiolic acid which allows it to have a change in dipole as the tunneling process takes place. •The change in dipole allows there to be some vibrational transitions ...
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Rotational spectroscopy



Rotational spectroscopy is concerned with the measurement of the energies of transitions between quantized rotational states of molecules in the gas phase. The spectra of polar molecules can be measured in absorption or emission by microwave spectroscopy or by far infrared spectroscopy. The rotational spectra of non-polar molecules cannot be observed by those methods, but can be observed and measured by Raman spectroscopy. Rotational spectroscopy is sometimes referred to as pure rotational spectroscopy to distinguish it from rotational-vibrational spectroscopy where changes in rotational energy occur together with changes in vibrational energy, and also from ro-vibronic spectroscopy (or just vibronic spectroscopy) where rotational, vibrational and electronic energy changes occur simultaneously.For rotational spectroscopy, molecules are classified according to symmetry into spherical top, linear and symmetric top; analytical expressions can be derived for the rotational energy terms of these molecules. Analytical expressions can be derived for the fourth category, asymmetric top, for rotational levels up to J=3, but higher energy levels need to be determined using numerical methods. The rotational energies are derived theoretically by considering the molecules to be rigid rotors and then applying extra terms to account for centrifugal distortion, fine structure, hyperfine structure and Coriolis coupling. Fitting the spectra to the theoretical expressions gives numerical values of the angular moments of inertia from which very precise values of molecular bond lengths and angles can be derived in favorable cases. In the presence of an electrostatic field there is Stark splitting which allows molecular electric dipole moments to be determined.An important application of rotational spectroscopy is in exploration of the chemical composition of the interstellar medium using radio telescopes.
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