Anharmonicity corrections from Coriolis coupling constants

1975 ◽  
Vol 28 (12) ◽  
pp. 2727 ◽  
Author(s):  
TR Ananthakrishnan ◽  
G Aruldhas
Keyword(s):  
Coupling Constants ◽  
New Method ◽  
Coriolis Coupling ◽  
Harmonic Frequencies ◽  
Anharmonicity Constants

A new method is suggested for calculating the ratios of harmonic frequencies for certain types of molecules and their isotopic forms by making use of Coriolis coupling constants. The method applies to cases where there are two distinct degenerate vibrations with the same species. The anharmonicity constants for these vibrations can then be evaluated.

Coriolis coupling constants and inertial defect of B2F4 by ab initio calculations and the iterative method

1998 ◽  
Vol 76 (1) ◽  
pp. 57-61
Author(s):  
Marcos Loroño ◽  
J R Anacona ◽  
Anibal Sierralta
Keyword(s):  
Iterative Method ◽  
Ab Initio ◽  
Structural Parameters ◽  
Force Constants ◽  
Coupling Constants ◽  
Basis Set ◽  
Coriolis Coupling ◽  
Harmonic Frequencies ◽  
Wave Numbers ◽  
Rhf Calculations

Structural parameters, harmonic frequencies, and force constants of B2F4 were obtained in internal coordinates from ab initio RHF calculations with the 6-311G* basis set. The results obtained are used to calculate the Coriolis coupling constants and the inertial defect for 10B2F4 and 11B2F4 and to compare these values with those obtained by using the autoconsistency method. Both the ab initio and the iterative force fields, despite some significant differences, reproduce the vibrational wave numbers equally well and yield nearly the same Coriolis coupling constants and inertial defects. The calculated inertial defects for 10B2F4 and 11B2F4 are -0.942 and -0.919 amu Å2, respectively.Key words: Coriolis coupling constants, inertial defect, B2F4, harmonic frequencies, force constants.

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