Rovibronically selected and resolved two-color laser photoionization and photoelectron study of nickel carbide cation

Journal Article · Sat Aug 07 00:00:00 EDT 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3464488· OSTI ID:21559892

Chang, Yih Chung ^[1]; Xiaoyu, Shi; Ng, C Y ^[1]; Lau, Kai-Chung ^[2]; Qingzhu, Yin ^[3]; Liou, H T ^[4]

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1. Department of Chemistry, University of California, Davis, Davis, California 95616 (United States)
2. Department of Biology and Chemistry, City University of Hong Kong, Kowloon (Hong Kong)
3. Department of Geology, University of California, Davis, Davis, California 95616 (United States)
4. Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 106, Taiwan (China)

We have performed a two-color laser photoionization and photoelectron study of nickel carbide (NiC) and its cation (NiC{sup +}). By preparing NiC in a single rovibronic level of an intermediate vibronic state via visible laser excitation prior to ultraviolet laser photoionization, we have measured the photoionization efficiency spectrum of NiC near its ionization threshold, covering the formation of NiC{sup +}(X {sup 2}{Sigma}{sup +};v{sup +}=0-3). We have also obtained well-resolved rotational transitions for the v{sup +}=0 and 1 vibrational bands of the NiC{sup +}(X {sup 2}{Sigma}{sup +}) ground state. The assignment of rotational transitions observed between the neutral NiC intermediate state and the NiC{sup +} ion ground state has allowed the direct determination of a highly precise value for the ionization energy of NiC, IE(NiC)=67 525.1{+-}0.5 cm{sup -1} (8.372 05{+-}0.000 06 eV). This experiment also provides reliable values for the vibrational spacing [{Delta}G(1/2)=859.5{+-}0.5 cm{sup -1}], rotational constants (B{sub e}{sup +}=0.6395{+-}0.0018 cm{sup -1} and {alpha}{sub e}{sup +}=0.0097{+-}0.0009 cm{sup -1}), and equilibrium bond distance (r{sub e}{sup +}=1.628 A) for the NiC{sup +}(X {sup 2}{Sigma}{sup +}) ground state. The experimental results presented here are valuable for benchmarking the development of more reliable ab initio quantum computation procedures for energetic and spectroscopic calculations of transition metal-containing molecules.

• OSTI ID: 21559892
• Journal Information: Journal of Chemical Physics, Vol. 133, Issue 5; Other Information: DOI: 10.1063/1.3464488; (c) 2010 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BOND LENGTHS
CATIONS
EFFICIENCY
EXCITATION
GROUND STATES
INTERMEDIATE STATE
LASERS
MOLECULES
NICKEL CARBIDES
PHOTOELECTRON SPECTROSCOPY
PHOTOIONIZATION
QUANTUM COMPUTERS
ROTATIONAL STATES
TRANSITION ELEMENTS
VIBRATIONAL STATES
CARBIDES
CARBON COMPOUNDS
CHARGED PARTICLES
COMPUTERS
DIMENSIONS
ELECTRON SPECTROSCOPY
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
IONIZATION
IONS
LENGTH
METALS
NICKEL COMPOUNDS
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS