Force fields, anharmonic constant matrices, and harmonic and anharmonic frequencies of vibrational states of BF3 and BH3 were calculated using B3LYP/cc-pVTZ/cc-pVQZ/cc-pV5Z/acc-pV5Z approximations. Anharmonic IR spectra of the molecules were calculated by the vibrational self-consistent field (VSCF) method included in the quantum chemistry package GAMESS. Frequencies of totally symmetric stretching vibrations were refined by constructing potential surfaces using symmetry coordinates. The Schroedinger equation transformed into symmetry coordinates was solved numerically using construction followed by diagonalization of the Hamiltonian matrix. It was shown that the last approach reproduced the experimental vibrational frequencies for BF3 more accurately than those obtained in the anharmonic approximation. The frequencies of the totally symmetric stretching vibration of BH3, which is especially interesting because of the lack of experimental data, that were calculated in the harmonic and anharmonic approximations and by constructing potential surfaces were 2565, 2503, and 2539 cm–1, respectively.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 82, No. 1, pp. 50–56, January–February, 2015.
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Pitsevich, G.A., Malevich, A.E., Sleptsov, E.U. et al. Non-Empirical Anharmonic Analysis of Vibrational States of BF3 and BH3 Using Symmetry Coordinates. J Appl Spectrosc 82, 46–52 (2015). https://doi.org/10.1007/s10812-015-0062-7
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DOI: https://doi.org/10.1007/s10812-015-0062-7