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

Marcos Antonio Loroño Gonzalez, J. R. Anacona, Anibal Sierralta

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

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Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)57-61
Número de páginas5
PublicaciónCanadian Journal of Chemistry
Volumen76
N.º1
DOI
EstadoPublicada - 1998
Publicado de forma externa

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Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.

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