Quantum steam tables. Free energy calculations for H2O, D2O, H2S
... mode decouplings are invoked and the calculations represent the result of converged quantum mechanics for the assumed potential functions. We compare the results of these calculations to approximate calculations based on assuming separability of the vibrational and rotational degrees of freedom comb ...
... mode decouplings are invoked and the calculations represent the result of converged quantum mechanics for the assumed potential functions. We compare the results of these calculations to approximate calculations based on assuming separability of the vibrational and rotational degrees of freedom comb ...
Expression and Amplification of Chirality in Two
... to predict the shape of a crystal from molecular structure[2] nor do we know why less than ten percent of all racemates crystallize into conglomerates.[3,4] One reason for the difficulty to understand and investigate these processes is their cooperative nature. Extremely small structural influences ...
... to predict the shape of a crystal from molecular structure[2] nor do we know why less than ten percent of all racemates crystallize into conglomerates.[3,4] One reason for the difficulty to understand and investigate these processes is their cooperative nature. Extremely small structural influences ...
The Study of pH Influence on Bovine Liver Catalase by Means of UV
... The UV/VIS spectroscopy findings are consistent with the results observed by use of spin labelling method. The main parameter, giving information about spin labels located in molecule is correlation time Wc [7]. According to expectation the highest correlation time value is obtained when pH 7 (Wc = ...
... The UV/VIS spectroscopy findings are consistent with the results observed by use of spin labelling method. The main parameter, giving information about spin labels located in molecule is correlation time Wc [7]. According to expectation the highest correlation time value is obtained when pH 7 (Wc = ...
Creation of a low-entropy quantum gas of polar molecules in an
... number of particles per site [34], and the lattice depth is subsequently increased to pin the Rb atoms. For making molecules, the initial BEC density should be sufficiently low to avoid having multiply occupied sites. For spinpolarized fermionic K atoms, Pauli blocking will prevent any site from hav ...
... number of particles per site [34], and the lattice depth is subsequently increased to pin the Rb atoms. For making molecules, the initial BEC density should be sufficiently low to avoid having multiply occupied sites. For spinpolarized fermionic K atoms, Pauli blocking will prevent any site from hav ...
Chapter 2. Model Problems That Form Important Starting Points
... is an additional attractive Coulomb radial potential V(r) = -Ze2/r present. In Chapter 1, we showed how the particle-in-a-sphere radial functions can be expressed in terms of spherical Bessel functions. In addition, the pattern of energy levels, which was shown in Chapter 1 to be related to the val ...
... is an additional attractive Coulomb radial potential V(r) = -Ze2/r present. In Chapter 1, we showed how the particle-in-a-sphere radial functions can be expressed in terms of spherical Bessel functions. In addition, the pattern of energy levels, which was shown in Chapter 1 to be related to the val ...
Incoherent transport through molecules on silicon in the vicinity of a
... due to the slowly varying density of valence band states. However, this approximation may not be appropriate for a one-dimensional contact such as a carbon nanotube or graphene nanoribbon due to van Hove singularities. Given that this calculation is computationally very expensive and has small effec ...
... due to the slowly varying density of valence band states. However, this approximation may not be appropriate for a one-dimensional contact such as a carbon nanotube or graphene nanoribbon due to van Hove singularities. Given that this calculation is computationally very expensive and has small effec ...
Improved Transparency-Nonlinearity Trade-Off with Boroxine
... geometries and electronic properties were obtained using the Gaussian 98 package65 at the density functional theory (DFT) B3LYP66 level using the 6-31G* basis set. Once we had verified that all compounds of the series lead to planar conformations, C3h symmetry was imposed for molecules B1 and B2 whe ...
... geometries and electronic properties were obtained using the Gaussian 98 package65 at the density functional theory (DFT) B3LYP66 level using the 6-31G* basis set. Once we had verified that all compounds of the series lead to planar conformations, C3h symmetry was imposed for molecules B1 and B2 whe ...
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.