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Static dipole polarizability of electronically excited molecules: H2(B1Σu+)

✍ Scribed by R.M. Grimes; M. Dupuis; W.A. Lester Jr.

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
394 KB
Volume
110
Category
Article
ISSN
0009-2614

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✦ Synopsis

The dipole polanz&bility of HP(B Iv+ -u) is computed usinp extended Gaussian basis sets and Hartree-Fock, multisonfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (=25%) with the largest contribution arising from ang~~lar correlation_ With a full CI wavefunction. tie components of the dipole polarizability were computed to be (in au): al = 50 and aU = 257.

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