Many-body van der Waals interactions in molecules and condensed
... with a finite electronic gap. A select collection of applications are presented that ascertain the fundamental importance of these non-bonded interactions across the spectrum of intermolecular (the S22 and S66 benchmark databases), intramolecular (conformational energies of alanine tetrapeptide) and ...
... with a finite electronic gap. A select collection of applications are presented that ascertain the fundamental importance of these non-bonded interactions across the spectrum of intermolecular (the S22 and S66 benchmark databases), intramolecular (conformational energies of alanine tetrapeptide) and ...
Optimized Structure and Vibrational Properties by Error Affected
... spectroscopy experiments. Quantum Monte Carlo techniques are correlated electronic structure methods promising for large molecules, which are intrinsically affected by stochastic errors on both energy and force calculations, making the mentioned calculations more challenging with respect to other mor ...
... spectroscopy experiments. Quantum Monte Carlo techniques are correlated electronic structure methods promising for large molecules, which are intrinsically affected by stochastic errors on both energy and force calculations, making the mentioned calculations more challenging with respect to other mor ...
Here - Science Advances
... Effects due to the angular momentum of light have been studied since the first measurements of the torques exerted on wave plates (1). Versions of these optomechanical effects now appear in experiments on optical trapping and manipulation (2) and enable the remote detection of rotation (3). Angular ...
... Effects due to the angular momentum of light have been studied since the first measurements of the torques exerted on wave plates (1). Versions of these optomechanical effects now appear in experiments on optical trapping and manipulation (2) and enable the remote detection of rotation (3). Angular ...
Letter Local transfer of optical angular momentum to
... The conflict between the local (density) and global (polarization) features in the transfer of spin angular momentum is a long standing problem [6–10]. We might argue that each photon carries angular momentum hðl þ Þ per photon and that each absorbed photon, therefore, must transfer this to the abs ...
... The conflict between the local (density) and global (polarization) features in the transfer of spin angular momentum is a long standing problem [6–10]. We might argue that each photon carries angular momentum hðl þ Þ per photon and that each absorbed photon, therefore, must transfer this to the abs ...
Magnetic, optical, and magneto-optical properties of MnX „X As, Sb
... complicated function of the diagonal and off-diagonal elements of the optical conductivity tensor, present theory nevertheless provides very practical insight about its origin in these compounds. The largest Kerr effect observed in MnBi can be understood as a combined effect of maximal exchange spli ...
... complicated function of the diagonal and off-diagonal elements of the optical conductivity tensor, present theory nevertheless provides very practical insight about its origin in these compounds. The largest Kerr effect observed in MnBi can be understood as a combined effect of maximal exchange spli ...
An Interpretation of the Enhancement of the Water Dipole Moment
... shown in Table 2, was determined for T ) 298 K. As noted above for the water monomer, MP2 with the smaller DH (d,p) basis set consistently predicts dipole moments that are 0.1–0.2 D larger than those predicted by MP2/aug-cc-pVDZ and approximately 0.2–0.3 D larger than MP2/aug-cc-pVTZ. The dipole mom ...
... shown in Table 2, was determined for T ) 298 K. As noted above for the water monomer, MP2 with the smaller DH (d,p) basis set consistently predicts dipole moments that are 0.1–0.2 D larger than those predicted by MP2/aug-cc-pVDZ and approximately 0.2–0.3 D larger than MP2/aug-cc-pVTZ. The dipole mom ...
LMM Auger spectra of Cu, Zn, Ga, and Ge, II. Relationship with the L
... In Fig. I the L, PI4,M4, Auger spectra of Cu, Zn, Ga, and Ge are shown on a relative energy scale. Aside from the overall resemblance between the spectra of the four materials there are also certain differences. The most important features to be noticed are the following: (a) The relative intensity ...
... In Fig. I the L, PI4,M4, Auger spectra of Cu, Zn, Ga, and Ge are shown on a relative energy scale. Aside from the overall resemblance between the spectra of the four materials there are also certain differences. The most important features to be noticed are the following: (a) The relative intensity ...
Synthesis and Nuclear Magnetic Resonance Spectra of ISN
... downfield of 5.7M l5NH4Clin 0.1 M HC1) as are the 2J~sN-~~Nthe signals corresponding to these two types of nitrogen are values (8.5vs. 7 Hz), but considerably better resolution was observed at 225.1 and 39.3ppm, respectively. Thus, in both possible on more dilute solutions with use of FT methods. th ...
... downfield of 5.7M l5NH4Clin 0.1 M HC1) as are the 2J~sN-~~Nthe signals corresponding to these two types of nitrogen are values (8.5vs. 7 Hz), but considerably better resolution was observed at 225.1 and 39.3ppm, respectively. Thus, in both possible on more dilute solutions with use of FT methods. th ...
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.