Raman spectra of mass-selected nickel dimers in argon matrices

Wang, Huaiming; Haouari, Hanae; Craig, Robert; Lombardi, John R.; Lindsay, D. M.

doi:10.1063/1.471049

Cited by 37 publications

(22 citation statements)

References 19 publications

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“…The calculated data of 2.221 (1.125), 2.213 (1.215) and 2.111 (1.563) Å (eV) agree fairly well with experiments [29,[33][34][35][36][37], respectively. We note that though the Ni-Cu bond length is slightly smaller than that of the Cu-Cu, the average binding energy of the NiCu dimer is clearly larger than that of the Cu 2 dimer, thus the Ni atom prefers a high-coordination site so as to enhance the total binding energy.…”

Section: Geometric Structures Of Cu N Clusters (N = 2-13)supporting

confidence: 78%

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

et al. 2010

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Section: Geometric Structures Of Cu N Clusters (N = 2-13)supporting

confidence: 78%

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

et al. 2010

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“…For Ni dimer, Pinegar et al 29 obtained a value of 2.1545 ± 0.0004 Å for the bond length, and the dissociation energy of 2.042 ± 0.002 eV had also been reported in their earlier work 40. The vibrational frequency of 259.2 cm −1 was determined by Wang et al 33 using matrix isolation resonance Raman spectroscopy. A ground triplet state with r e = 2.289 Å and ω e = 253 cm −1 was predicted at CASSCF/IC‐ACPF level by Bauschlicher et al 52.…”

Section: Resultsmentioning

confidence: 99%

The confirmation of accurate combination of functional and basis set for transition‐metal dimers: Fe₂, Co₂, Ni₂, Ru₂, Rh₂, Pd₂, Os₂, Ir₂, and Pt₂

Sun

Wang

2008

Int J of Quantum Chemistry

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Eight kinds of density functionals named B3LYP, PBE1PBE, B1B95, BLYP, BP86, G96PW91, mPWPW91, and SVWN along with two different valence basis sets (LANL2DZ and CEP-121g) are employed to study the transition-metal dimers for the elements of group VIII. By comparing the equilibrium bond distances, vibrational frequencies, and dissociation energies of the ground state of these dimers with the available experimental values and theoretical data, we show that the "pure" DFT methods (G96PW91, BLYP, and BP86) with great-gradient approximation always give better results relative to the hybrid HF/DFT schemes (B3LYP, PBE1PBE, and B1B95). The striking case found by us is that the G96PW91 functional, which is not tested in previous systemic studies, always predicts the dissociation energy to be well. The Ru 2 and Os 2 dimers are sensitive to not only the functionals employed but also the valence basis sets adopted. The natural bond orbital population is analyzed, and the molecular orbitals of the unpaired electrons are determined. Furthermore, our results indicate that the s and d orbitals of these dimers always hybridize with each other except for Rh 2 and Pt 2 molecules. And by analyzing the electron configuration of the bonding atom, the dissociation limit of the ground state is obtained.The eight functionals symbolized as B3LYP, PBE0 (PBE1PBE), B1B95, BP86, BLYP, G96PW91, mPWPW91, and SVWN, respectively, were employed. In the first hybrid functional (B3LYP), the three parameter hybrid functional (B3) that was devised by Becke in 1993 [9] was combined with the correction functionals of Lee, Yang, and Parr (LYP) [10]. Two one-parameter hybrid functionals were also used. One was B1B95 which is devised by Becke [11], the other was the 1997 hybrid functional of Perdew, Burke, and Ernzerhof (PBE1PBE) [12]. More over, four functionals (BP86, BLYP, G96PW91, mPWPW91) with great-gradient approximation (GGA) were also constructed. In the BP86 and BLYP schemes, the Becke's 1988 functional (B) [13] was combined with the gradient corrections of Perdew (P86) [14] and the correction functionals of LYP [11], respectively. And the other two functionals within GGA is G96PW91 and mPWPW91 methods, which married the Perdew's 1991 gradient-corrected correlation functional [15] with the 1996 exchange functional of Gill [16] and the Barone's modified PW91 exchange functional [17], respectively. In addition, the local-spin density approximation (LSDA) scheme was used, denoted as SVWN, in which the Slater exchange functional [18, 19] along with Vosko et al.'s correlation functional [20] were introduced.Two different valence basis sets were tested in our calculation in order to get the optimal result. One was LANL2DZ that the effective core potential (ECP) and basis set with a double-zeta type were suggested by Los Alamos National Laboratory [21][22][23]. In this basis set, the ECP did not consider the relativistic effect for Fe, Co, and Ni atoms, but for the other atoms in group VIII it took account of scalar relativistic effect, including not only...

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“…Ni 58 Ni isotopomer), resulting in f = 115 N m À1 . [38] All these data show that the force constant of Ga 2 is relatively small.…”

mentioning

confidence: 89%

Characterization of Isolated Ga₂ Molecules by Resonance Raman Spectroscopy and Variations of GaGa Bonding

Himmel

Gaertner

2004

Chemistry A European J

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Isolated Ga2 dimers were characterized in an argon matrix with the aid of resonance Raman and UV/Vis spectroscopy. The resonance Raman spectra gave evidence of not only the nu(Ga-Ga) fundamental, but also four overtones. Each of the signals exhibits 69Ga/71Ga isotopic splitting leading to the triplet pattern characteristic of two equivalent Ga atoms. On the basis of the experimental data, a harmonic frequency and anharmonicity constant have been determined for Ga2. An estimate of the dissociation energy on the assumption of a Morse-type potential energy curve results in a De value (upper limit) of about 145 kJ mol(-1). The force constant (64.8+/-0.3 N m(-1)) and dissociation energy of Ga2 are compared with those of other diatomics and those of molecules featuring Ga-Ga bonds.

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Raman spectra of mass-selected nickel dimers in argon matrices

Cited by 37 publications

References 19 publications

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

The confirmation of accurate combination of functional and basis set for transition‐metal dimers: Fe₂, Co₂, Ni₂, Ru₂, Rh₂, Pd₂, Os₂, Ir₂, and Pt₂

Characterization of Isolated Ga₂ Molecules by Resonance Raman Spectroscopy and Variations of GaGa Bonding

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Raman spectra of mass-selected nickel dimers in argon matrices

Cited by 37 publications

References 19 publications

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

First-principles calculations on the role of Ni-doping in Cu clusters: From geometric and electronic structures to chemical activities towards CO2

The confirmation of accurate combination of functional and basis set for transition‐metal dimers: Fe2, Co2, Ni2, Ru2, Rh2, Pd2, Os2, Ir2, and Pt2

Characterization of Isolated Ga2 Molecules by Resonance Raman Spectroscopy and Variations of GaGa Bonding

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The confirmation of accurate combination of functional and basis set for transition‐metal dimers: Fe₂, Co₂, Ni₂, Ru₂, Rh₂, Pd₂, Os₂, Ir₂, and Pt₂

Characterization of Isolated Ga₂ Molecules by Resonance Raman Spectroscopy and Variations of GaGa Bonding