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Adiabatic approximations to internal rotation
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Image of FIG. 1.
FIG. 1.

Dihedral angles , , and in acetaldehyde.

Image of FIG. 2.
FIG. 2.

Energy differences, , of the intrinsic reaction path (IRP) and the STQN path relative to the DRP path for internal rotation in acetaldehyde [ level of theory].

Image of FIG. 3.
FIG. 3.

Zero-point vibrational energy correction curves of acetaldehyde along different internal rotation paths, obtained at the level. constrained optimization path with case 3 internal projection scheme; reaction path with IRC Cartesian projection scheme (numerically indistinguishable from case 1 internal projection); STQN path with IRC Cartesian projection scheme, as given by GAUSSIAN98 with keyword Freq(Projected); constrained optimization path with IRC Cartesian projection scheme. All curves are referenced to the harmonic zero-point vibrational energy of the minimum, excluding the harmonic frequency of the methyl internal rotation mode.

Image of FIG. 4.
FIG. 4.

Projected and harmonic frequencies of acetaldehyde along the different internal rotation paths. See caption of Fig. 3 for explanation of labels DRP, IRC, and STQN.


Generic image for table
Table I.

Fourier coefficients of various internal rotation curves of acetaldehyde, fitted to the common representation of Eq. (6) with , unless otherwise specified.

Generic image for table
Table II.

Selected difference integrals , for internal rotation curves of acetaldehyde.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adiabatic approximations to internal rotation