Subject: calculations of dipole moment derivative

From: <[email-masked]>
Date: Thu, 8 Dec 1994 16:01:24 +0000

The analysis of IR spectra of isolated CH stretching vibration, in
molecules like CHD2X (X being a very polarisable group), shows that the
dipole moment derivative d(mu)/dq (q= CH stretching coordinate), is no
longer colinear to the stretched bond. It seems quite probable that this
rotation of the dipole change vector away from the direction of
displacement, may be because the motion of the H atom charge induces a
dipole in the polarizable group, so that the resultant dipole change vector
rotates. We want to calculate the induced and resultant dipoles. Is it
possible by ab-initio calculations, using GAUSSIAN 92 program?
Thank you for your answers.

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*  Michel PESQUER            E-Mail:   [email-masked]
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* Labo:  Physicochimie theorique. - U.B.I. -
33405 Talence Cedex
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*    Tel 56 84 63 12                    Fax 56 84 66 45
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* Delegation Regionale du CNRS. - B.P.105  - 33402 Talence Cedex
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