✦ LIBER ✦

Is HPC a minimum on the HCP potential surface? A failure of the Møller-Plesset perturbation theory

✍ Scribed by Ngai Ling Ma; Stephen S. Wong; Michael N. Paddon-Row; Wai-Kee Li

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 616 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85439-u

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✦ Synopsis

Single reference electron correlated optimizations were carried out for linear phosphaethyne (HCP) and isophosphaethyne (HPC) in order to determine whether HPC is a species capable of existence. It was found that HPC is a potential energy minimum at the RMPZ, RMP4, LJMP2, UMP3 and UMP4 levels of theory but a potential energy maximum at RMP3. However, at the more reliable quadratic CI and Brueckner doubles levels of theory, HPC is found to be a potential energy maximum.