Dipole moment function of carbonyl sulfide from analysis of precise dipole moments and infrared intensities

1985 ◽  
Vol 82 (7) ◽  
pp. 2835-2844 ◽  
Author(s):  
Keiichi Tanaka ◽  
Takehiko Tanaka ◽  
Isao Suzuki
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Carbonyl Sulfide ◽  
Moment Function ◽  
Infrared Intensities

scholarly journals CO isotopologue ratios in the solar photosphere

2015 ◽  
Vol 11 (A29A) ◽  
pp. 307-308
Author(s):  
James R. Lyons ◽  
Ehsan Gharib-Nezhad ◽  
Thomas R. Ayres
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Dipole Moments ◽  
Isotope Ratios ◽  
Moment Function ◽  
Solar Photosphere ◽  
Ab Initio Methods ◽  
Infrared Observations ◽  
Semi Empirical

AbstractWe re-evaluate the CO dipole moment function in order to obtain more accurate isotope ratios for the solar photosphere using previous infrared observations. We used a new set of dipole moments from HITEMP which were accurately determined by both semi-empirical and ab initio methods. Preliminary values of isotope ratios using the new dipole moments are in better agreement with the inferred photosphere values from Genesis, showing that the solar photosphere is isotopically similar to primitive inclusions in meteorites.

Energies and Electric Dipole Moments of the Bound Vibrational States of HN2+ and DN2+

2008 ◽  
Vol 73 (6-7) ◽  
pp. 873-897 ◽  
Author(s):  
Vladimír Špirko ◽  
Ota Bludský ◽  
Wolfgang P. Kraemer
Keyword(s):  
Dipole Moment ◽  
Nearest Neighbor ◽  
Energy Surface ◽  
Dipole Moments ◽  
Three Dimensional ◽  
Vibrational States ◽  
Spacing Distribution ◽  
Triatomic Molecules ◽  
Vibrational Levels ◽  
Different Levels

The adiabatic three-dimensional potential energy surface and the corresponding dipole moment surface describing the ground electronic state of HN2+ (Χ1Σ+) are calculated at different levels of ab initio theory. The calculations cover the entire bound part of the potential up to its lowest dissociation channel including the isomerization barrier. Energies of all bound vibrational and low-lying ro-vibrational levels are determined in a fully variational procedure using the Suttcliffe-Tennyson Hamiltonian for triatomic molecules. They are in close agreement with the available experimental numbers. From the dipole moment function effective dipoles and transition moments are obtained for all the calculated vibrational and ro-vibrational states. Statistical tools such as the density of states or the nearest-neighbor level spacing distribution (NNSD) are applied to describe and analyse general patterns and characteristics of the energy and dipole results calculated for the massively large number of states of the strongly bound HN2+ ion and its deuterated isotopomer.

scholarly journals DERIVATION OF GENERALIZED THOMAS–BARGMANN–MICHEL–TELEGDI EQUATION FOR A PARTICLE WITH ELECTRIC DIPOLE MOMENT

2013 ◽  
Vol 28 (29) ◽  
pp. 1350147 ◽  
Author(s):  
TAKESHI FUKUYAMA ◽  
ALEXANDER J. SILENKO
Keyword(s):  
Dipole Moment ◽  
Electromagnetic Fields ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Dipole Moments ◽  
Classical Equation ◽  
Spin Motion ◽  
Electric Dipole Moments ◽  
Momentum Direction ◽  
Telegdi Equation

General classical equation of spin motion is explicitly derived for a particle with magnetic and electric dipole moments in electromagnetic fields. Equation describing the spin motion relative to the momentum direction in storage rings is also obtained.

Dipole moment derivatives and infrared intensities. I. Polar tensors

1974 ◽  
Vol 61 (3) ◽  
pp. 1040-1049 ◽  
Author(s):  
Willis B. Person ◽  
James H. Newton
Keyword(s):  
Dipole Moment ◽  
Infrared Intensities

Infrared Line and Band Strengths and Dipole Moment Function in HCl and DCl

1957 ◽  
Vol 26 (6) ◽  
pp. 1671-1677 ◽  
Author(s):  
William S. Benedict ◽  
Robert Herman ◽  
Gordon E. Moore ◽  
Shirleigh Silverman
Keyword(s):  
Dipole Moment ◽  
Moment Function

Charge-Transfer Dipoles at the Si-SiO2 Interface and the Metal-Semiconductor Worfunction Difference In Mos Devices.

1987 ◽  
Vol 105 ◽  
Author(s):  
Hisham Z. Massoud
Keyword(s):  
Dipole Moment ◽  
Charge Transfer ◽  
Dipole Moments ◽  
Silicon Substrates ◽  
Interface Dipole ◽  
Mos Devices ◽  
Flatband Voltage ◽  
The Difference ◽  
Definition Of ◽  
Mos Structures

AbstractThe magnitude of the dipole moment at the Si-SiO2 interface resulting from partial charge transfer that takes place upon the formation of interface bonds has been calculated. The charge transfer occurs because of the difference in electronegativity between silicon atoms and SiO2 molecules which are present across the interface. Results obtained for (100) and (111) silicon substrates indicate that the magnitude of the interface dipole moment is dependent on substrate orientation and the interface chemistry. Dipole moments at the Si-SiO2 and gate-SiO2 interfaces should be included in the definition of the flatband voltage VFB of MOS structures. CV-based measurements of the metal-semiconductor workfunction difference φms on (100) and (111) silicon oxidized in dry oxygen and metallized with Al agree with the predictions of this model. Other types of interface dipoles and their processing dependence are briefly discussed.

Experimental and computed dipole moments in donor–bridge–acceptor systems with p-phenylene and p-carboranediyl bridges

2009 ◽  
Vol 74 (1) ◽  
pp. 131-146 ◽  
Author(s):  
Ladislav Drož ◽  
Mark A. Fox ◽  
Drahomír Hnyk ◽  
Paul J. Low ◽  
J. A. Hugh MacBride ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Electronic Effects ◽  
Electronic Interactions ◽  
Donor And Acceptor ◽  
Homo And Lumo ◽  
Pull Systems ◽  
The Difference ◽  
Experimental Values ◽  
2D And 3D

Dipole moments were measured for a series of substituted benzenes, biphenyls, terphenyls, C-monoaryl- and C,C′-diaryl-p-carboranes. For the donor–bridge–acceptor systems, Me2N–X–NO2, where X is 1,4-phenylene, biphenyl-4,4′-diyl, terphenyl and 1,4-C6H4-p-CB10H10C-1,4-C6H4, the measured interaction dipole moments are 1.36, 0.74, 0.51 and 0.00 D, respectively. The magnitude of the dipole moment reflects the ability of the bridge to transmit electronic effects between donor and acceptor groups. Thus, whilst the 1,4-phenylene bridges allow moderate electronic interactions between the remote groups, the p-carboranediyl unit is less efficient as a conduit for electronic effects. Averaged dipole moments computed at the DFT (B3LYP/6-31G*) level of theory from two distinct molecular conformers are in good agreement with the experimental values. Examination of the calculated electronic structures provides insight into the nature of the interactions between the donor and acceptor moieties through these 2D and 3D aromatic bridges. The most significant cooperative effect of the bridge on the dipole moment occurs in systems where there is some overlap between the HOMO and LUMO orbitals. This orbital overlap criterion may help to define the difference between “push-pull” systems in which electronic effects are mediated by the bridging moiety, and simpler systems in which the bridge acts as an electronically innocent spacer unit and through-space charge transfer/separation is dominant.

MCSCF calculation of the dipole moment function of CO

1981 ◽  
Vol 44 (1) ◽  
pp. 111-123 ◽  
Author(s):  
Hans-Joachim Werner
Keyword(s):  
Dipole Moment ◽  
Moment Function
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