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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 44, 1981 - Issue 5
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Original Articles

Finite field configuration interaction calculations on the distance dependence of the hyperpolarizabilities of H2

Rut M. Berns Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, 6525 ED, Nijmegen, The Netherlands
&
Paul E.S. Wormer Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, 6525 ED, Nijmegen, The Netherlands
Pages 1215-1227 | Received 23 Jun 1981, Accepted 27 Jul 1981, Published online: 23 Aug 2006
 
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Abstract

We present the results of finite field full CI calculations of the first three non-vanishing (hyper)polarizabilities of the hydrogen molecule: the dipole-field α11, the quadrupole-(field)2 β211 and the dipole-(field)3 γ1111 polarizability. The internuclear distance is varied from 0·2 to 6·0 a 0; correlation effects on the (hyper)polarizabilities and their derivatives are investigated.

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).

Notes

Supported in part by the Netherlands Foundation for Chemical Research (SON) with financial aid from the Netherlands Organization for the Advancement of Pure Research (ZWO).

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