Anharmonic vibrational averages for formaldehyde |
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| Affiliation: | 1. Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, Mestre, VE 30172, Italy;2. Dipartimento di Chimica "Giacomo Ciamician", Università di Bologna, Via F. Selmi 2, Bologna 40126, Italy;3. Scuola Superiore Meridionale, Largo San Marcellino 10, Naples 80136, Italy;4. Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna, Viale del Risorgimento 4, Bologna 40136, Italy |
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| Abstract: | In order to interpret the measured average of any physical observable in an excited vibrational state it is necessary to consider the anharmonic force field. It is convenient to use first-order perturbation theory to form the anharmonic averages and, to this end, one requires the cubic force constants in normal-coordinate space. These have been derived from two model force fields and have been used to compute the anharmonic coefficients necessary for the interpretation of measured average dipole moments in the excited states of formaldehyde. |
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