Spectroscopic properties of 34 electronic states of zirconium dimer (Zr sub 2 )

Journal Article · Thu Mar 15 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.457822· OSTI ID:6851132

Balasubramanian, K; Ravimohan, C ^[1]

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1. 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), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:6; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CORRECTIONS
DIMERS
ELECTRONIC STRUCTURE
ELEMENTS
FUNCTIONS
METALS
RADIATIVE CORRECTIONS
SPECTRAL FUNCTIONS
TRANSITION ELEMENTS
ZIRCONIUM