Eigenstates for internal rotors with angle dependent moment of inertia

Abstract

A new calculational method is outlined for the eigenstates of internal rotors characterized by angle-dependent moments of inertia. The procedure is applied to the 1,3-butadiene molecule giving good agreement with transitions calculated by standard techniques. Independent checks are included to justify the numerical accuracy of the outlined procedure.

Dynamically Modified Torsional Eigenstates for Single-Top Molecules

“…For trifluoroacetyl bromide with a tilt the energy of the torsional motion itself (1)(2)(3)(4)(5)(6)(7). Even when angle of 7.2Њ this is approximately the case.…”

“…Copyright ᭧ 1998 by Academic Press along the procedural lines already discussed in our previous communications (6,7). Thus in particular, for every choice of energy E, the reduced moment of inertia I red is recalculated as above for use in Eq.…”

“…[14] of Ref. (7). These roots are determined in practice to any specified accuracy by setting out from a predetermined energy grid E and homing in on the desired roots through a sequence of grid bisections.…”

“…[5] and [4a] into Eq. [7] we deduce [11] by a process of iteration, utilizing Eqs. [6] and [10] to recalculate I A and I B , convergence to the exact solutions R Ai Equations [8] and [11] represent n A / n B coupled quintic and R Bi is readily achieved.…”

Modified Morse Potential for Diatomic Molecules

“…For the computations of eigenenergies, any standard approach may be used although we have employed the method detailed in Ref. (14) which has been shown to be of significantly high accuracy (15,16).…”