THE DOUBLE MINIMUM POTENTIAL OF $H_{2}CO^{*}$
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Date
1959
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Ohio State University
Abstract
The energy levels and wave functions have been obtained for a convenient double minimum potential function with two $parameters.^{1}$ The problem has been solved in dimensionless form so as to be applicable to any double minimum problem. As a test case the $O^{+}, 1^{+}$ and $1^{-}$ levels known for $NH_{3}$ lead to a barrier height within 5%, and a displacement of the N atom from the H plane within 10%, of the known values. For the low barriers of $H_{2}$CO the present method is expected to give better results than for the high barrier of $NH_{3}$. The barrier height B and the angle $\theta_{m}$ of out-of-plane bending, are determined for the $^{1}A_{2}$ electronic state of $H_{2}CO$ and $D_{2}CO$ using values of the $O^{+}, 0^{-}$, and $1^{+}$ levels given by $Robinson.^{2}$ The results are $B(H_2CO) = 379 cm_{-1}, B(D_2CO)=376 cm^{-1}$, $\theta_{m} (H_{2}CO)=30^{\circ}$.94, and $\theta_{m}(D_{2}CO)=31^{\circ}$.16. If the $1^{-}$ level is given a weight equal to that of the other levels a barrier more than $100 cm^{-1}$ higher is $obtained.^{1}$ However, it is reasonable that the lower levels should lead to the best barrier height. The levels $0^{+}, 0^{-}$, and $1^{+}$ $Known ^{3}$ for the $^{3}A_{2}$ state of $H_{2}CO$ lead to a barrier height, $B=793 cm^{-1}$ and bending angle $\theta_m =40^{\circ}.0$.
Description
$^{*}$ Supported by the Air Force Office of Scientific Research. $^{1}$ N. W. Naugle, J. R. Henderson, J. B. Coon, Bull. A.P.A., 4 , 105 (1959). $^{2}$ G. W. Robinson and V. E. DiGiorgio, Can. J. Chem. 36 , 31 (1958). $^{3}$ S. E. Hodges, J. R. Henderson, J. B. Coon, J. Mol. Spec. 2 , 99 (1958).
Author Institution: A. and M. College of Texas
Author Institution: A. and M. College of Texas