Determination of Centrifugal Distortion Coefficients of Asymmetric‐Top Molecules. III. Sextic Coefficients

1968 ◽  
Vol 48 (10) ◽  
pp. 4517-4524 ◽  
Author(s):  
James K. G. Watson
Keyword(s):  
Centrifugal Distortion ◽  
Asymmetric Top

Comments on Quartic Centrifugal Distortion Constants for Asymmetric Top Molecules

1976 ◽  
Vol 31 (2) ◽  
pp. 131-138 ◽  
Author(s):  
Koichi Yamada ◽  
Manfred Winnewisser
Keyword(s):  
Spectroscopic Constants ◽  
Centrifugal Distortion ◽  
Matrix Formulation ◽  
Asymmetric Top ◽  
Centrifugal Distortion Constants

Explicit relations between the spectroscopic constants, A͂ , B͂ , C͂, ⊿J,⊿JK, ⊿K, δJ,and δK,obtained by the application of the various reduction procedures of the effective rotational Hamil­tonian are given in matrix formulation. Watson’s reduction procedures for the three different axis representations Ir, IIr, and IIIr have been considered as well as the reduction making R͂5 = 0, in­stead of R͂6 = 0.The ambiguity in the determination of the τ’s arising from the use of planarity conditions is discussed in relation to the τ defect.

Centrifugal Distortion in Asymmetric Top Molecules. III.H2O,D2O, and HDO

1954 ◽  
Vol 96 (6) ◽  
pp. 1714-1714 ◽  
Author(s):  
D. W. Posener ◽  
M. W. P. Strandberg
Keyword(s):  
Centrifugal Distortion ◽  
Asymmetric Top

Diode Laser Spectrum of HCCCN: CN Stretching Band

1983 ◽  
Vol 38 (12) ◽  
pp. 1296-1308 ◽  
Author(s):  
Koichi Yamada ◽  
Regina Best ◽  
G. Winnewisser
Keyword(s):  
Diode Laser ◽  
Accurate Determination ◽  
Rotational Constant ◽  
Centrifugal Distortion ◽  
Laser Spectrum ◽  
Diode Laser Spectroscopy ◽  
Vibration Rotation ◽  
Wavenumber Region ◽  
Estimated Error

Abstract The ν2 vibration-rotation band of cyanoacetylene. HCCCN, has been studied by diode laser spectroscopy in the wavenumber region from 2240 cm-1 to 2290 cm-1. In addition to the fundamental band we have assigned hot bands arising from v7 = 1. 2. and 3 states and from v6 = 1 state. In these hot bands splittings due to l-type doubling and l-type resonance were clearly observed. The transition wavenumbers were measured precisely, with an estimated error of 0.001 cm-1. Their analysis simultaneously with the microwave data allowed an accurate determination of the band origin v0 = 2273.99539(11) cm-1, the rotational constant B′ = 4527.4861 (28) MHz. and the centrifugal distortion constant D′ = 0.53547(43) kHz.

Determination of a High Potential Barrier Hindering Internal Rotation from the Ground State Spectrum. The Methylbarrier of Ethylbromide

1985 ◽  
Vol 40 (6) ◽  
pp. 575-587 ◽  
Author(s):  
J. Gripp ◽  
H. Dreizler ◽  
R. Schwarz
Keyword(s):  
Hyperfine Structure ◽  
Internal Rotation ◽  
Potential Barrier ◽  
Ground State ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Vibrational Ground State ◽  
Distortion Analysis ◽  
High Potential Barrier

For ethylbromide a determination of the parameters of internal rotation is given derived from the rotational spectrum of the torsional and vibrational ground state. The Br-hyperfine structure is reanalysed with higher precision. As high J transitions were measured a centrifugal distortion analysis was necessary.

Millimetre-wave spectrum of HC17O+. Experimental and theoretical determination of the quadrupole coupling constant of the 17O nucleus

2001 ◽  
Vol 79 (2-3) ◽  
pp. 359-366 ◽  
Author(s):  
L Dore ◽  
C Puzzarini ◽  
G Cazzoli
Keyword(s):  
Wave Spectrum ◽  
Quadrupole Coupling Constant ◽  
Basis Sets ◽  
Coupling Constant ◽  
Centrifugal Distortion ◽  
Millimetre Wave ◽  
Quadrupole Coupling ◽  
Self Consistent Field ◽  
Centrifugal Distortion Constants

The millimetre-wave spectrum of HC17O+ has been analyzed up to 348.2 GHz by recording the J = 2 [Formula: see text] 1 and J = 4 [Formula: see text] 3 rotational transitions. Present measurements and the previous detection of the J = 1 [Formula: see text] 0 transition carried out in this laboratory allowed us to determine accurate values of the rotational and centrifugal distortion constants, and of the nuclear quadrupole coupling (χ) and spin-rotation constants. Moreover, χ has been evaluated from the electric field gradient at the oxygen nucleus calculated by using the multiconfiguration self-consistent field approach plus subsequent multireference configuration interaction computation, employing basis sets of quadruple zeta quality. Excellent agreement with experiment has been obtained. In addition, the molecular dipole moment has been calculated at the same level of accuracy. PACS No.: 33.20Bx

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