Theoretical study of the rovibrational spectrum of He2–OCS

2010 ◽  
Vol 88 (8) ◽  
pp. 779-786 ◽  
Author(s):  
Xiao-Gang Wang ◽  
Tucker Carrington,
Keyword(s):  
Dipole Moment ◽  
Large Amplitude ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Potential Functions ◽  
Experimental Results ◽  
Basis Sets ◽  
Van Der Waals Complex ◽  
Good Agreement

We report calculated microwave and infrared rovibrational transitions of the van der Waals complex He2–OCS. The calculations were done using a product basis, a Lanczos eigensolver, and potentials built from He–OCS, and He–He potential functions taken from the literature. All five of the large amplitude coordinates are treated exactly and calculations are done for J values up to five. All rovibrational levels are converged to 0.001 cm–1 by using basis sets with as many as 87 million funcions. Good agreement is found with previously reported experimental results. Although we assume that the dipole moment is along the OCS axis, we find transitions with appreciable intensity between different torsion states.

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2503-2512 ◽  
Author(s):  
Angelika Baranowska-Ła¸czkowska ◽  
Berta Fernández ◽  
Antonio Rizzo ◽  
Branislav Jansík
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Van Der Waals ◽  
Complex Interaction ◽  
Basis Sets ◽  
Van Der Waals Complex

He DIFFRACTION FROM Ag(110) SURFACE

1992 ◽  
Vol 06 (01) ◽  
pp. 109-123
Author(s):  
M. ARTUNÇ ◽  
M. CEYLAN ◽  
N. KOLSUZ
Keyword(s):  
Incident Energy ◽  
Incident Angle ◽  
Van Der Waals ◽  
Experimental Results ◽  
Coupling Method ◽  
Close Coupling ◽  
Softness Parameter ◽  
Well Depth ◽  
Good Agreement ◽  
Mie Potential

Using the exact close-coupling method we have investigated the diffraction intensities of He atoms from a Ag(110) surface. He-Ag(110) interaction is represented by a corrugated Mie potential. In our calculations we have used three different well depths D. Diffraction intensities were calculated for x = <001> direction. The softness parameter β is optimized for a given incident energy Ei and incident angle θi so as to reproduce the experimental results. Using well depth D and van der Waals constant C3 for six He-metal (Al, Ni, Cu, Ag, Pt, Au) systems we have obtained a relation, D = 0.070C3 − 9.006, between parameters D and C3. Our results are in good agreement with experimental observations.

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

Microwave Spectra, Structure, and Electric Dipole Moment of the Ar-Isocyanic Acid van der Waals Complex

1995 ◽  
Vol 171 (2) ◽  
pp. 533-545 ◽  
Author(s):  
C.W. Boyce ◽  
C.W. Gillies ◽  
H. Warner ◽  
J.Z. Gillies ◽  
F.J. Lovas ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Van Der Waals ◽  
Isocyanic Acid ◽  
Van Der Waals Complex ◽  
Microwave Spectra

Paper 31: Capsule-Pipeline Flow—A Theoretical Study

1969 ◽  
Vol 184 (7) ◽  
pp. 89-100
Author(s):  
V. K. Garg ◽  
G. F. Round
Keyword(s):  
Theoretical Study ◽  
Theoretical Solution ◽  
Experimental Results ◽  
Free Flow ◽  
Average Flow ◽  
Pipe System ◽  
Liquid Carrier ◽  
Pipeline Flow ◽  
Theoretical Predictions ◽  
Good Agreement

Theoretical predictions of the behaviour of various parameters governing the free flow of a single, very long, denser-than-liquid carrier, cylindrical capsule in a horizontal pipeline are reported in this paper. The study was carried out for average flow velocities of approximately 1–10 ft/s in pipes of diameters 4, 6, 12, and 24 in with diameter ratios varying from 0·9 to 0·99. While two liquid carriers—water and an oil ( μ = 10 cP and sp. gr. = 0·85)—were used, the eccentricity of the capsule-pipe system was fixed at 0·999. The theoretical solution was found to be in good agreement with the experimental results.

Torsional Flutter in Stalled Cascade

1978 ◽  
Vol 100 (2) ◽  
pp. 317-325 ◽  
Author(s):  
S. Yashima ◽  
H. Tanaka
Keyword(s):  
Theoretical Study ◽  
Experimental Results ◽  
Water Tunnel ◽  
Computational Results ◽  
Linear Cascade ◽  
Singularity Method ◽  
Reduced Frequency ◽  
Aerodynamic Moment ◽  
Good Agreement

Applying free streamline theory and singularity method, a theoretical study is developed for the torsional flutter problem in fully stalled cascade. Aerodynamic moment acting on a vibrating blade is calculated for some cascade conditions. Computational results show that critical reduced frequency is much higher in the case of stalled cascade than unstalled cascade and affected by the position of pitching center. Experiments were carried out using a water tunnel with a linear cascade, and the unsteady moment acting on the vibrating blade was measured. Computational and experimental results show fairly good agreement.

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