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Atomic and molecular applications of open-shell cluster expansion techniques with incomplete model spaces

โœ Scribed by S. Koch; D. Mukherjee

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
656 KB
Volume
145
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Pilot numerical applications are reported of two recently formulated cluster expansion formalisms that generate connected effective Hamiltonians even for incomplete model spaces. Results are presented for prototype systems such as (a) the He atom, (b) the H2 molecule and (c) the He:+ ion. For He and Hz we give results for typical examples of incomplete model spaces, and for He:+ we present adiabatic potential energy curves the first four '1: and the first two 'Z: states, calculated with an incomplete model space.

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โœ Debasis Mukhopadhyay Jr.; Debashis Mukherjee ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 553 KB

In this paper, we report the first numerical applications of the size-extensive quasi-Hilbert-and quasi-Foek-space coupledcluster theories, developed by us recently, to the ground and the first excited '% states of the molecule LiH. Unlike the corresponding Fock-space theories, there is no need to s