Effective quadrupole coupling operator for quasi-degenerate vibrational states of polyatomic molecules in the theory of linked ordering schemes of rovibrational interactions

2000 ◽  
Author(s):  
Vladimir M. Mikhailov
Keyword(s):  
Polyatomic Molecules ◽  
Vibrational States ◽  
Quadrupole Coupling ◽  
Coupling Operator ◽  
Ordering Schemes

Effect of nonadiabaticity of electron-vibrational motions on the energy of electron-vibrational states of polyatomic molecules

1987 ◽  
Vol 47 (5) ◽  
pp. 1169-1174
Author(s):  
V. I. Baranov ◽  
Yu. V. Nefedov
Keyword(s):  
Polyatomic Molecules ◽  
Vibrational States

Nuclear Quadrupole Coupling Constants in Polyatomic Molecules

1968 ◽  
Vol 48 (5) ◽  
pp. 2379-2380 ◽  
Author(s):  
James F. Harrison
Keyword(s):  
Polyatomic Molecules ◽  
Coupling Constants ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Hyperfeinstruktur von KJ / Hyperfine Structure of KI

1973 ◽  
Vol 28 (7) ◽  
pp. 1058-1062 ◽  
Author(s):  
E. Tiemann ◽  
H. El Ali ◽  
J. Hoeft ◽  
T. Törring
Keyword(s):  
Hyperfine Structure ◽  
Rotational Transition ◽  
Coupling Constants ◽  
Vibrational States ◽  
Quadrupole Coupling

The quadrupole hyperfine structure of 39K127I was measured on the rotational transition J = 1 → 2 at 7.2 GHz. Observations in various vibrational states resulted in the following quadrupole coupling constants: (eq0Q) 39k= -4.12 (10) MHz, (eqνQ) 127I= (- 85.32 - 2.93 (v +1/2) ±0.12) MHz.

scholarly journals Microwave Spectrum and Nuclear Quadrupole Interaction of 3-Bromothiophene in Excited Vibrational States

1983 ◽  
Vol 38 (12) ◽  
pp. 1309-1319 ◽  
Author(s):  
Yoshiaki Sasada
Keyword(s):  
Excited States ◽  
Nuclear Quadrupole Interaction ◽  
Coupling Constants ◽  
Vibrational Modes ◽  
Centrifugal Distortion ◽  
Vibrational States ◽  
Rotational Spectra ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Centrifugal Distortion Constants

Abstract The rotational spectra of 3-bromothiophene in the excited states of two vibrational modes were observed and the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants were determined. The wave numbers of the two vibrational modes were evaluated to be 210 cm-1 and 320 cm-1 by measuring relative intensities of the ground and excited vibrational transitions. Variations in the inertia defect for each of the vibrational modes are compared with the results of the approximate calculation.

Microwave Rotational Spectrum of Indium Monofluoride

1969 ◽  
Vol 24 (4) ◽  
pp. 634-636 ◽  
Author(s):  
F. J. Lovas ◽  
T. Törring
Keyword(s):  
Spin Rotation ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Coupling Constant ◽  
Vibrational States ◽  
Molecular Parameters ◽  
Microwave Rotational Spectrum ◽  
Quadrupole Coupling ◽  
Rotational Transitions

Abstract The rotational transitions J = 1 → 2 and 2 → 3 were measured in 115In19F. From these spectra the following molecular parameters have been determined: the Dunham-coefficients Y01, Y11 and Y02, the quadrupole coupling constants, eqQ, in the ν = 0 and v = 1 vibrational states as well as the spin-rotation coupling constant cIn.

CALCULATION OF SELECTED HIGHLY EXCITED VIBRATIONAL STATES OF POLYATOMIC MOLECULES BY THE DAVIDSON ALGORITHM

2003 ◽  
Vol 02 (04) ◽  
pp. 609-620 ◽  
Author(s):  
FABIENNE RIBEIRO ◽  
CHRISTOPHE IUNG ◽  
CLAUDE LEFORESTIER
Keyword(s):  
Energy Levels ◽  
Normal Modes ◽  
Chem Phys ◽  
Polyatomic Molecules ◽  
Zero Order ◽  
Basis Set ◽  
Vibrational States ◽  
Diagonalization Method ◽  
Davidson Algorithm ◽  
High Overtone

We described an improved version of a modified Davidson scheme previously introduced (F. Ribeiro, C. Iung and C. Leforestier, Chem. Phys. Lett.362, 199 (2002)), aimed at computing highly excited energy levels of polyatomic molecules. The key ingredient is a prediagonalization-perturbation step performed on a subspace of a curvilinear normal modes basis set (including diagonal anharmonicities). The efficiency of the method is demonstrated by computing the lowest 350 vibrational states of A′ symmetry of the HFCO molecule. Also shown is the possibility to restrict the calculation to selected energy levels, based on their zero-order description. This State Filtered Diagonalization method is illustrated on a high overtone (7ν5) of the OCF bend, and on the few energy levels (20) which have been experimentally assigned up to 5000 cm -1 of excitation energy.

scholarly journals Notizen:Hyperfeinstruktur von CsCl

1972 ◽  
Vol 27 (10) ◽  
pp. 1516-1517
Author(s):  
J. Hoeft ◽  
E. Tiemann ◽  
T. Törring
Keyword(s):  
Hyperfine Structure ◽  
Line Width ◽  
Quadrupole Coupling Constant ◽  
Rotational Transition ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Vibrational States ◽  
Upper Limit ◽  
Quadrupole Coupling ◽  
Rotational Transitions

Abstract The quadrupole hyperfine structure of 133Cs35Cl was measured on the rotational transition J=1 → 2 at 8.6 GHz. The calculated quadrupole coupling constants of 35Cl in various vibrational states are reported. The observed line width of the rotational transitions yields an upper limit of the quadrupole coupling constant of 133Cs.

Die Mikrowellen-Rotationsspektren des AgCl, AgBr und AgJ

1971 ◽  
Vol 26 (2) ◽  
pp. 240-244 ◽  
Author(s):  
J. Hoeft ◽  
F. J. Lovas ◽  
E. Tiemann ◽  
T. Törring
Keyword(s):  
Coupling Constants ◽  
Rotational Spectrum ◽  
Vibrational States ◽  
Molecular Constants ◽  
Quadrupole Coupling ◽  
Rotational Transitions

The observation of the low lying rotational transitions J = 0 →1 of AgCl and J = 2→3 of AgBr resulted in improved quadrupole coupling constants: 107, 109Ag35Cl: e qν Q (35Cl) = -36,50 (10) MHz (ν=0,1); 107.109Ag79Br; e q0 Q(79Br) =297,10(15) MHz, e q1 Q (79Br) =297,65 (15) MHz. In con­trast to former measurements of KRISHER and NORRIS we obtained the following constants of 107Ag79Br: Y01 = 1943,6420 (50) MHz, Y11 = -7,0745(70) MHz, re = 2,393100(29) Å. The unknown rotational spectrum of AgJ was found. Measurements of the transition J = 3 →4 in four vibrational states resulted in the determination of the following molecular constants: Y01 = 1345,1105(25) MHz, Y11= -4,2389(30) MHz, Y21 = 1,70(80) kHz, Y0,=-0,2540(2) kHz; re = 2,544611 (31) Å; e q0 Q(127J) =-1062,17(40) MHz, e q1 Q(127J) = -1064,81 (40) MHz.

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