Stretching force constants and derivatives of the dipole moment of the F-HNCH hydrogen-bonded complex. Preliminary results at the SCF level
1981; Elsevier BV; Volume: 84; Issue: 1 Linguagem: Inglês
10.1016/0009-2614(81)85375-4
ISSN1873-4448
AutoresY. Bouteiller, M. Allavena, J.M. Leclercq,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoQuadratic, cubic and quartic force constants associated with the proton bridge of F-HNCH, and derivatives, up to third order, of the electric dipole moment have been computed at the SCF level. 6–31 split-valence and (10s6p) Dunning basis sets have been used to investigate the related two-dimensional surfaces. The vFH and the vFHN modes have been reconstructed.
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