Current time in Korea 13:26 May 12 (Wed) Year 2021 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 2
BKCSDE 12(2)
February 20, 1991 

Ab initio Electronic Structure Calculations of O2 Using Coupled Cluster Approaches and Many-Body Perturbation Theory
Yoon Sup Lee, Sang Yeon Lee
The ground state of the oxygen molecule is calculated by various methods of coupled cluster approaches and many body perturbation theory using a double zeta plus polarization basis set and the UHF reference state. All the methods employed are capable of describing the oxygen molecule near the equilibrium bond length and the separated atom, but do not correctly depict the breaking of the multiple bond. For this basis set, including more correlations does not necessarily improve the agreement with experiment for molecular properties such as bond lengths and dissociation energies.
211 - 213
Full Text