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  • 1
    Electronic Resource
    Electronic Resource
    Spectroscopic analysis of an unusual Ca⋅Xe[3Σ−]←Ca(4s4pπ 3P0)⋅Xe[3Π0−] transition (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 6434-6438 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: From the partially resolved rotational structure of six vibrational bands at high resolution, a vibrational progression in the 22 400–22 900 cm−1 region has been assigned to a CaXe[3Σ−]←Ca(4s4pπ 3P0)⋅Xe[3Π0−] transition. It is suggested that the CaXe[3Σ−] state observed is a "mixed" state, having both Ca(4pπ4pπ 3PJ)⋅Xe[3Σ−] and Ca(3dπ4pπ 3DJ)⋅Xe[3Σ−] character due to an adiabatic avoided crossing between the two diabatic states. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480020
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  • 2
    Electronic Resource
    Electronic Resource
    Spectroscopic characterization of excited Ca(4s4dδ 3DJ)RG(3Δ1,2) states (RG=Ar, Kr, Xe): No "heavy-atom" mixing of RG(ndδ) character into the wave functions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 981-987 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The excited Ca(4s4dδ 3DJ)RG[3Δ1,2] states (RG=Ar, Kr, Xe) have been characterized spectroscopically by R2PI (resonance-enhanced two-photon ionization) spectroscopy. The main vibrational progressions, assigned to Ca(4s4dδ 3D1)RG[3Δ1]←Ca(4s4pπ 3P0)⋅RG[3Π0〈sup ARRANGE="STAGGER"〉−] transitions, have weak subbands 3.7±0.5 cm−1 to the blue which have been assigned to analogous transitions to the 3Δ2 upper states. For CaAr and CaKr, rotational analysis has confirmed this assignment. The 3Δ2/3Δ1 splitting is within experimental error the value expected if the molecular spin-orbit coupling constant is derived entirely from the Ca(4s4d 3DJ) atomic contribution. This indicates that there is no "heavy-atom" mixing of RG(ndδ) character into the wave functions of the CaRG(3Δ) states. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479380
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  • 3
    Electronic Resource
    Electronic Resource
    Spectroscopic characterization of the weakly bound Ca(4s4dσ 3D3)⋅Ar[3Σ+] state: Evidence for a substantial maximum in the potential curve at long range (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 2484-2489 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The weakly bound Ca(4s4dσ 3D3)⋅Ar[3Σ+] state has been characterized by means of R2PI (Resonant Two-Photon Ionization) spectroscopy, using transitions from the Ca(4s4pπ 3P0)⋅Ar[3Π0−] metastable state prepared in a laser-vaporization/supersonic jet source. Because several of the vibrational levels are above the dissociation limit [to Ca(4s4d 3D3)+Ar(1S0)], it is concluded that there must be a substantial maximum in the Ca(4s4dσ 3D3)⋅Ar[3Σ+] potential curve (〉200 cm−1) at large R (〉4.0 Å). This is discussed, and shown to be consistent with our earlier ideas of "penetration" of outerlobes of electron density of metal atom excited states by RG (rare-gas) atoms. Perturbations observed, due to possible potential curve crossings with states of different electronic symmetry, are also discussed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479526
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  • 4
    Electronic Resource
    Electronic Resource
    Resonant two-color photoionization threshold measurements of the Zn+(4s)⋅Ar bond strength: Model-potential analysis of M+(ns)⋅Ar interactions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 6298-6305 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The bond energy of the Zn(4s)+⋅Ar ground-state ion has been determined to be De=2085±100 cm−1 by measuring the threshold for two-color resonant photoionization of a ZnAr metastable state. This bond energy is larger (and the estimated bond length is smaller) than the values for other similar M(ns)+⋅Ar states, where M=Mg, Ca, V, Co, Ba, Cd, and Hg, consistent with our earlier postulate that the Zn(4s)+ "core" is smaller than the other M(ns)+ cores in the analogous electronically excited MAr van der Waals complexes for M=Mg, Ca, Zn, Cd, and Hg. We analyze and compare the M+(ns)⋅Ar potential curves using a model potential consisting of calculated 1/R4 (dipole induction) and 1/R6 (quadrupole induction plus dispersion) attractive terms, and an empirically derived Ae−bR repulsion term. The repulsion term for Zn+Ar is consistent with our postulate, in that at smaller R it is the least repulsive of the M+(ns)⋅Ar repulsive potentials when M=Zn, Hg, V, Co, Cd, Mg, Ca, and Ba. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478534
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  • 5
    Electronic Resource
    Electronic Resource
    M+/Rg bonding: The effects of M+ permanent quadrupole moments (M+= atomic metal ion; Rg=rare gas atom) (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7877-7885 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It has been shown, using a model-potential analysis, that the large permanent quadrupole moment of the excited Mg+(3p) ion can play a significant role in the strong physical M+/Rg bonding observed for Mg+(3pπ)⋅Rg[2Π] ionic states. The four permanent quadrupole terms included in the model potential (two proportional to 1/R6, two to 1/R8) contribute substantially to Mg+(3pπ)/Rg attraction near the bond distances Re. In fact, our analysis indicates that the leading charge/induced-dipole 1/R4 attractive term contributes only ∼25–30 % to the physical bonding in the Mg+(3pπ)⋅Ar excited state, in stark contrast to the conventional wisdom that this term is usually dominant in M+/Rg bonding. Empirically derived Ae−bR repulsive terms also show that electron/electron repulsion for a given Mg+(3pπ)⋅Rg excited state is less than for the analogous Mg+(3sσ)⋅Rg ground state, consistent with the fact that the Rg atoms approach the excited 3pπ orbital of Mg+ along its nodal axis. For the Mg+(3pσ)⋅Rg[2Σ+] excited states, however, three of the permanent quadrupole terms are repulsive (with twice the magnitude) and thus contribute significantly to the extremely weak bonds and very large bond distances for the 3pσ ionic states. In contrast, the much smaller quadrupole moments of open-shell d-orbital states of transition metal M+ ions appear to have very little effect on their physical bonding with the Ar atom, at least for the few states which have been well-characterized spectroscopically. For all the M+/Rg states discussed above, our model-potential analysis indicates that no substantial chemical or charge-transfer interactions are needed to rationalize the bond strengths, the bond lengths, and the vibrational frequencies (the "shapes" of the potential curves near their minima). © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1361250
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  • 6
    Electronic Resource
    Electronic Resource
    Rovibrational energy levels of the LiOLi molecule from dispersed fluorescence and stimulated emission pumping studies (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3139-3148 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dispersed fluorescence (DF) and stimulated emission pumping (SEP) experiments have been carried out on the jet-cooled 7Li16O7Li molecule. Rotationally resolved SEP bands to υ2l(l=0,2) vibrational angular momentum levels show that LiOLi is a linear molecule. The DF experiments have resulted in the measurement of 54 (υ1,υ2l,0) levels of the X˜ 1Σg+ ground state, up to 6000 cm−1. The energy levels determined experimentally are amazingly close to those calculated very recently for a high-level ab initio LiOLi(X˜ 1Σg+) potential surface. The DF vibrational level energies are analyzed and discussed in terms of a global fit to an 11-term power series. From the SEP experiments, effective rotational constants Bυ1,υ2l,0 for several of these vibrational levels [including σg+(l=0) and δg(l=2) vibrational angular momentum states for (υ1,υ2l≥2(even),υ3=0) levels] have also been determined. The bond distance R0 is estimated to be 1.611±0.003 Å from an extrapolation of Bυ1,0,0 values. Finally, the unusual "Li+O−2Li+" ionic bonding and the low ω2=112 cm−1 bending frequency for LiOLi(X˜ 1Σg+) are briefly discussed. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1491876
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  • 7
    Electronic Resource
    Electronic Resource
    A spectroscopic determination of the bond length of the LiOLi molecule: Strong ionic bonding (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2871-2874 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The short bond length of the linear ground state of the 7Li16O7Li molecule has been accurately determined to be 1.606±0.008 Å by analysis of the rotational structure of several bands assigned to transitions from the jet-cooled 1Σ+ vibronic ground state to a bent 1B1 excited state. This value is in good agreement with, but more accurate than, other experimental and ab initio bond-length estimates for the prototypical ionically bound triatomic molecule Li+O−2Li+. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1349424
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  • 8
    Electronic Resource
    Electronic Resource
    The effects of dispersive Cn/Rn-attraction on M+/Rg bonding (M+=atomic metal ion, Rg=rare gas atom) (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2996-3002 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It has been shown, using a "model-potential" analysis, that −Cn/Rn dispersive terms can be an important part of the physical bonding in M+/Rg complexes (M+=atomic metal ion, Rg=rare gas atom) for M+ ions with large, polarizable outer-shell electron clouds. The model potential equation consists of all attractive terms (accurately calculated or estimated) out to 1/R8, as well as an Ae−bR repulsive term. From known De, Re, and ωe values, and the first and second derivatives of the model potential, the repulsive constants A and b as well as the effective charge Z of M+ in a particular M+⋅Rg electronic state, can be determined. For the typical M+⋅Rg states considered here, Z=1.02±0.07, indicating that no extra "chemical" effects are necessary to explain M+/Rg bonding. Furthermore, the trends in the derived Ae−bR repulsive curves make good qualitative sense. A term-by-term analysis for M+⋅Rg states where the M+ ion is small and unpolarizable [such as Na+(2p6)⋅Rg] shows that −Cn/Rn terms contribute only a few percent to the bond strengths, while for M+⋅Rg states where M+ is large and polarizable [for example, Mg+(3s)⋅Rg], the −CnRn terms can contribute on the order of 40%–50% to the bond strengths, thus rationalizing semiquantitatively several heretofore puzzling De, Re, ωe comparative values. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1328748
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  • 9
    Electronic Resource
    Electronic Resource
    Optical Excitation of Co+·N2 (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 1068-1072 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100004a002
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  • 10
    Electronic Resource
    Electronic Resource
    The Co^+.CO"2 electrostatic complex: Geometry and potential
    Amsterdam : Elsevier
    Chemical Physics Letters 227 (1994), S. 623-627 
    Details
    ISSN: 0009-2614
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0009-2614(94)00890-6
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