Spectroscopic properties of 34 electronic states of zirconium dimer (Zr sub 2 )
- Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (US)
State-averaged complete active space multiconfiguration self-consistent field followed by multireference singles + doubles configuration interaction calculations are carried out on low-lying electronic states of zirconium dimer (Zr{sub 2}). In addition relativistic configuration interaction calculations are carried out including spin--orbit effects. Thirty-four bound electronic states are found for Zr{sub 2}. Three very low-lying states of {sup 7}{Sigma}{sup +}{sub {ital u}}, {sup 3}{Sigma}{sup +}{sub {ital u}}, and {sup 1}{Sigma}{sup +}{sub {ital g}} symmetries are found as candidates for the ground state. Higher-order correlation effects and extension of basis sets tend to favor the {sup 1}{Sigma}{sup +}{sub {ital g}} state as the ground state of Zr{sub 2} exhibiting approximately a quadruple bond (bond order =3.6). Complete potential energy curves of seven states of Zr{sub 2} are presented. The nature of low-lying electronic states is analyzed through Mulliken populations, natural orbitals and their occupations, spin--orbit effects and weights of various configurations.
- DOE Contract Number:
- FG02-86ER13558
- OSTI ID:
- 6851132
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 92:6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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