H2 Adsorption on 3d Transition Metal Clusters
... We note that in this process only a small portion of the configurational space is probed and it is possible that the actual structures are different from the structures identified by the calculations. In nearly all cases, several different structures are close in energy and theory might not be accur ...
... We note that in this process only a small portion of the configurational space is probed and it is possible that the actual structures are different from the structures identified by the calculations. In nearly all cases, several different structures are close in energy and theory might not be accur ...
Search for a possible variation of the fine structure constant
... We do not discuss here any limits for a possible variation of the gravitational constant G because they are much weaker than limits from spectroscopy. We focus our consideration on atomic and in part molecular spectra, since they can be studied with high accuracy and can be expressed in terms of som ...
... We do not discuss here any limits for a possible variation of the gravitational constant G because they are much weaker than limits from spectroscopy. We focus our consideration on atomic and in part molecular spectra, since they can be studied with high accuracy and can be expressed in terms of som ...
Periodic Trends in Monoatomic Chemisorbate
... force constants, fM-X, for all three chemisorbates display the same periodic trends, the fM-X values decreasing from left to right across the 4d and 5d series, increasing from 4d to 5d within a given group. While the νM-X values for bromide and especially chloride on silver and gold blueshift signif ...
... force constants, fM-X, for all three chemisorbates display the same periodic trends, the fM-X values decreasing from left to right across the 4d and 5d series, increasing from 4d to 5d within a given group. While the νM-X values for bromide and especially chloride on silver and gold blueshift signif ...
Introduction: The 2p x-ray absorption spectrum of NiO
... spin moment S of ½ and total moment J, with two values L+1/2 and L-1/2. A term symbol is written as 2S+1XJ, where X corresponds to a letter according to the value of L. X = s, p, d, f and g for L = 0, 1, 2, 3 and 4. An s-electron has L=0 and only one Jvalue, equal to +1/2. For a 2-electron configura ...
... spin moment S of ½ and total moment J, with two values L+1/2 and L-1/2. A term symbol is written as 2S+1XJ, where X corresponds to a letter according to the value of L. X = s, p, d, f and g for L = 0, 1, 2, 3 and 4. An s-electron has L=0 and only one Jvalue, equal to +1/2. For a 2-electron configura ...
J. Phys. Chem. B 106, 8271, 2002
... the rotational OH distributions originating from the photodissociation of single, nondegenerate rotational states of water,7-9 the Raman spectra for H2O, HOD and D2O for several excitation wavelengths,10 and the branching ratios for producing H and D ...
... the rotational OH distributions originating from the photodissociation of single, nondegenerate rotational states of water,7-9 the Raman spectra for H2O, HOD and D2O for several excitation wavelengths,10 and the branching ratios for producing H and D ...
He–ThO(1Σ+) Interactions at Low Temperatures: Elastic and
... ThO, R is the He–ThO center-of-mass separation, and θ is the angle between the vectors r and R (θ = 0 corresponds to the linear He–ThO configuration). Because the vibrational frequency of ThO (896 cm−1 ) (Ref. 36) is large compared to all other energy scales of interest in this work, we fixed the Th ...
... ThO, R is the He–ThO center-of-mass separation, and θ is the angle between the vectors r and R (θ = 0 corresponds to the linear He–ThO configuration). Because the vibrational frequency of ThO (896 cm−1 ) (Ref. 36) is large compared to all other energy scales of interest in this work, we fixed the Th ...
Unusual deprotonated alkynyl hydrogen bonding in metal
... Understanding and controlling supported molecular architectures is of fundamental importance for fabricating molecular device elements through the bottom-up approach.1−7 Hydrogen bonding, which provides selectivity and directionality combined with error corrective processes, has been successfully em ...
... Understanding and controlling supported molecular architectures is of fundamental importance for fabricating molecular device elements through the bottom-up approach.1−7 Hydrogen bonding, which provides selectivity and directionality combined with error corrective processes, has been successfully em ...
ammonia clusters - Department of Chemistry
... 共Received 13 July 2004; accepted 11 August 2004兲 Photodissociation spectra for mass-selected Mg⫹ (NH3 ) n clusters for n⫽1 to 7 are reported over the photon energy range from 7000 to 38 500 cm⫺1. The singly solvated cluster, which dissociates primarily via a N–H bond cleavage, exhibits a resolved vi ...
... 共Received 13 July 2004; accepted 11 August 2004兲 Photodissociation spectra for mass-selected Mg⫹ (NH3 ) n clusters for n⫽1 to 7 are reported over the photon energy range from 7000 to 38 500 cm⫺1. The singly solvated cluster, which dissociates primarily via a N–H bond cleavage, exhibits a resolved vi ...
Optical spectroscopy and electronic structure of the face-centered icosahedral quasicrystals Zn- R
... respect to most other QCs is the fact that their valence bands are due predominantly to the sp-type electron states, and from this point of view they are closer to simple metals. This can be one of the reasons for the comparatively higher Drude contribution in Zn-Mg-R. The sp character of the Zn-Mg- ...
... respect to most other QCs is the fact that their valence bands are due predominantly to the sp-type electron states, and from this point of view they are closer to simple metals. This can be one of the reasons for the comparatively higher Drude contribution in Zn-Mg-R. The sp character of the Zn-Mg- ...
Multidimensional Vibrational Spectroscopy of Hydrogen Bonds in
... Pump-probe transients of acetic acid dimers at long delays . . . . Comparison of pump-probe transients of different isotopomers . . Pump-probe transients and oscillatory residues . . . . . . . . . . . Raman spectra of liquid acetic acid . . . . . . . . . . . . . . . . . Illustration of the calculate ...
... Pump-probe transients of acetic acid dimers at long delays . . . . Comparison of pump-probe transients of different isotopomers . . Pump-probe transients and oscillatory residues . . . . . . . . . . . Raman spectra of liquid acetic acid . . . . . . . . . . . . . . . . . Illustration of the calculate ...
Dynamics of molecule-surface interactions from first
... bonds between substrate and adsorbate are formed. Both cases still correspond to a bond-making process even if the bond is relatively weak, as it is typical for physisorption systems where the attraction is caused by van der Waals forces. The bonding state is in general characterized by a lower ener ...
... bonds between substrate and adsorbate are formed. Both cases still correspond to a bond-making process even if the bond is relatively weak, as it is typical for physisorption systems where the attraction is caused by van der Waals forces. The bonding state is in general characterized by a lower ener ...
Thermally induced structural rearrangement of the Fe(ii)
... the text. The Fe-MEPE polymer chain consists of tpy-ph-tpy ligands interconnected by Fe(II) ions. The zoom-in shows the numbering scheme used in the text for the Fe(tpy) unit. The second tpy-unit is perpendicular to the plane of the sketch with an overall octahedral D2d symmetry. For clarity the hyd ...
... the text. The Fe-MEPE polymer chain consists of tpy-ph-tpy ligands interconnected by Fe(II) ions. The zoom-in shows the numbering scheme used in the text for the Fe(tpy) unit. The second tpy-unit is perpendicular to the plane of the sketch with an overall octahedral D2d symmetry. For clarity the hyd ...
Optimized Structure and Vibrational Properties by Error Affected
... ABSTRACT: The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of vibrational spectroscopy experiments. Quantum Monte Carlo ...
... ABSTRACT: The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of vibrational spectroscopy experiments. Quantum Monte Carlo ...
methods and models
... which is typical for high-spin tetracoordinated complexes of nickel. The calculations on quintet PES have resulted to the structure 26, destabilized relative to planar structure 24 on 5.8 kcal/mol. The spin density distribution in structure 26 shows the localization of two unpaired electrons on meta ...
... which is typical for high-spin tetracoordinated complexes of nickel. The calculations on quintet PES have resulted to the structure 26, destabilized relative to planar structure 24 on 5.8 kcal/mol. The spin density distribution in structure 26 shows the localization of two unpaired electrons on meta ...
Vibrations of some flat molecules: Symmetry types and characters of
... except for those which correspond to the so – called primed ( ' ) figures. For these figures the opposite numbers are assigned (see (4)). The way of the transformations of the figures corresponding to E2u is the same as for E1u, E1g and E2g ...
... except for those which correspond to the so – called primed ( ' ) figures. For these figures the opposite numbers are assigned (see (4)). The way of the transformations of the figures corresponding to E2u is the same as for E1u, E1g and E2g ...
Electronic structure of molecular van der Waals complexes with
... conditions.4–16 Electrons from a metallic STM-tip tunnel through a molecule into the conducting substrate, or vice versa. A schematic energy diagram is displayed in Fig. 1. The workfunctions F of the electrodes are around 4 eV, and the applied bias voltage is typically around 1 V. For a weak electro ...
... conditions.4–16 Electrons from a metallic STM-tip tunnel through a molecule into the conducting substrate, or vice versa. A schematic energy diagram is displayed in Fig. 1. The workfunctions F of the electrodes are around 4 eV, and the applied bias voltage is typically around 1 V. For a weak electro ...
Reaction of tungsten anion clusters with molecular and atomic
... For the larger Wn N⫺ 2 clusters with n⫽6 – 8 prepared using molecular nitrogen, UPS spectra show vibrational fine structures,21 corresponding to about 200 meV 共Fig. 4兲. This value is attributed to the stretching frequency of chemisorbed N2 molecules based on previous high resolution electron energy ...
... For the larger Wn N⫺ 2 clusters with n⫽6 – 8 prepared using molecular nitrogen, UPS spectra show vibrational fine structures,21 corresponding to about 200 meV 共Fig. 4兲. This value is attributed to the stretching frequency of chemisorbed N2 molecules based on previous high resolution electron energy ...
Excited-State Intramolecular Proton Transfer in 3
... nm. The residual emission in the range of the normal fluorescence, 360-470 nm, accounts for less than 3% of the total fluorescence emission. This is similar to the behavior found by McMorrow and Kasha in highly purified and dried methylcyclohexane (MCH)I1 or n-alkanesZ3at 77 K. Hence the matrix isol ...
... nm. The residual emission in the range of the normal fluorescence, 360-470 nm, accounts for less than 3% of the total fluorescence emission. This is similar to the behavior found by McMorrow and Kasha in highly purified and dried methylcyclohexane (MCH)I1 or n-alkanesZ3at 77 K. Hence the matrix isol ...