Determination of the reduced matrix elements using accurate ab initio wavefunctions: Formalism and its application to the vibrational ground state (000) of H216O

2014 ◽  
Vol 148 ◽  
pp. 49-57 ◽  
Author(s):  
J. Lamouroux ◽  
R.R. Gamache ◽  
D.W. Schwenke
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Matrix Elements ◽  
Vibrational Ground State

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.

Millimeter Wave Rotational Spectrum and Centrifugal Distortion of Thioketene, H2C==C=S

1980 ◽  
Vol 35 (5) ◽  
pp. 483-489 ◽  
Author(s):  
Manfred Winnewisser ◽  
Eckhard Schäfer
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Wavelength Region ◽  
Rotational Spectrum ◽  
Centrifugal Distortion ◽  
Millimeter Wavelength ◽  
Vibrational Ground State ◽  
Distortion Analysis ◽  
Centrifugal Distortion Constants

Abstract a-type rotational transitions of molecules in the vibrational ground state of thioketene, H2C=C=S, have been measured in the millimeter wavelength region. The measurements yielded improved rotational constants:A = 286 655(82) MHz,B = 5 659.47596(72) MHz,C = 5 544.51269(72) MHz.A detailed centrifugal distortion analysis by means of Watson's S-reduced Hamiltonian led to the determination of four quartic, two sextic and two higher order distortion constants:DJ = 1.08569(4) kHz, HJK = 0.716(20) Hz, DJK = 168.269(77) kHz, HKJ = -408.7(73) Hz, D1 = -25.46(68) Hz, LKJ = 0.65(24) Hz, d2 = - 5.21(35) Hz, SKJ = -0.0533(24) Hz. Effective rotational and centrifugal distortion constants using planarity conditions were calculated. The electric dipole moment of thioketene was determined to be μ = 1.01(3) D.

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