The permanent dipole moment of TiN and the nuclear magnetic hyperfine structure in its X sup 2. Sigma. sup + and A sup 2. Pi. electronic states

Journal Article · Fri Jun 15 00:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458241· OSTI ID:6850298

Simard, B; Niki, H; Hackett, P A ^[1]

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1. Laser Chemistry Group, Division of Chemistry, National Research Council of Canada, Ottawa, Ontario K1A OR6 (CA)

The permanent dipole moment of TiN in its {ital X} {sup 2}{Sigma}{sup +} and {ital A} {sup 2}{Sigma} states has been determined from the complete resolution of the first- and second-order Stark splitting of the {ital Q}{sub 21}(1.5)+{ital R}{sub 2}(0.5) line of the (0,0) band of the {ital A} {sup 2}{Pi}--{ital X} {sup 2}{Sigma}{sup +} system. Values of 3.56{plus minus}0.05 D (2{sigma}) and 4.63{plus minus}0.04 D (2{sigma}) have been derived for the {ital X} and {ital A} states respectively, from least-squares fits to plots of Stark splitting vs electric field strength. Electric fields up to 12 kV/cm have been employed avoiding voltage breakdown. The zero-field spectrum shows resolution of the nuclear magnetic hyperfine structure of the {sup 47}TiN and {sup 49}TiN isotopes. This hyperfine structure is that of the ground {ital X} {sup 2}{Sigma}{sup +} state only and is shown to follow closely the coupling case {ital b}{sub {beta}{ital S}}. The value of the Fermi contact parameter is {minus}570 MHz which implies a 4{ital s} occupation of the 9{sigma} molecular orbital (MO) of 72%. The results are compared with calculated and available experimental values for early first-row transition metal oxides and nitrides.

• OSTI ID: 6850298
• Journal Information: Journal of Chemical Physics; (USA), Vol. 92:12; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
TITANIUM 47
HYPERFINE STRUCTURE
TITANIUM 49
TITANIUM COMPOUNDS
DIPOLE MOMENTS
ELECTRIC FIELDS
LEAST SQUARE FIT
NITRIDES
STARK EFFECT
EVEN-ODD NUCLEI
INTERMEDIATE MASS NUCLEI
ISOTOPES
MAXIMUM-LIKELIHOOD FIT
NITROGEN COMPOUNDS
NUCLEI
NUMERICAL SOLUTION
PNICTIDES
STABLE ISOTOPES
TITANIUM ISOTOPES
TRANSITION ELEMENT COMPOUNDS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory