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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 6
BKCSDE 34(6)
June 20, 2013 

 
Title
Calculation of Potential Energy Curves of Excited States of Molecular Hydrogen by Multi-Reference Configuration-interaction Method
Author
Chun-Woo Lee*, Yeongrok Gim, Tae Hoon Choi
Keywords
Potential energy curves, Excited Rydberg states, Multi-reference CI
Abstract
For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of 1 × 10−4 a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multireference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond 1 × 10−4 a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.
Page
1771 - 1778
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