12177-67-2Relevant academic research and scientific papers
Observation and spectroscopy of high-lying states of the CaOH radical: Evidence for a bent, covalent state
Pereira,Levy, Donald H.
, p. 9733 - 9739 (1996)
The CaOH radical has been produced in a supersonic molecular beam by the reaction of water vapor with laser desorbed calcium. Three new electronic states, the D 2∑+, E 2∑+, and F states have been observed by laser induced fluorescence and resonance enhanced multiphoton ionization spectroscopy. The D and E states are linear, but the F state is bent, the first bent and strongly covalent state of CaOH to be observed. Vibrational constants for the D state have been determined and a partially rotationally resolved spectrum has provided the rotational constant and Ca-OH bond length in this state. The D and E states are more strongly bound than the ground state, perhaps indicating some covalent contribution to the bonding. Additional vibrational constants of the ground electronic state including the CaO-H vibrational frequency have been determined from the emission spectra.
The permanent electric dipole moment of CaOH
Bauschlicher, Charles W.,Langhoff, Stephen R.,Steimle, Timothy C.,Shirley, Jeffrey E.
, p. 4179 - 4186 (1990)
Theoretical calculations yield electric dipole moments (μ) of 0.98, 0.49, and 0.11 Debye at the computed equilibrium geometries of the X2Σ+, A2Π, and B2Σ+ states of CaOH.Thus the pure rotational spect
Dye laser excitation studies of the A2Π(100)/(020)-X 2∑+(020)/(000) bands of CaOD: Analysis of the A 2Π(100)～(020) Fermi resonance
Li, Mingguang,Coxon, John A.
, p. 4961 - 4977 (1996)
The CaOD A 2Π(100)/(020)-X 2∑+(020)/(000) bands have been rotationally analyzed via high resolution laser excitation. All measured line positions have been included in a global matrix deperturbation that takes account of the Renner-Teller, spin-orbit, and Fermi resonance interactions occurring in the A(100)(020) 2Π vibronic manifold. The corresponding bands of CaOH were studied previously; in the present work, two new CaOH subbands, A(020)k 2Π-X(020), were recorded, and the complete data set for CaOH has been refitted using the improved model reported in this paper. The Fermi resonance parameter for CaOD has been determined as |W1| = 5.2707(22) cm-1; for CaOH, the newly determined value, |W1| = 10.3256(5) cm-1 is very close to that determined originally. The (100)～(020) Fermi interaction in the X 2∑+ state has also been investigated for both isotopomers. The vibrational dependence of the Renner-Teller parameter εω2 has been characterized, yielding values of the anharmonic quartic parameter, g4=-0.1002(3) and -0.0666(5) cm-1 for CaOH and CaOD, respectively. The harmonic Renner-Teller parameters are thus deduced as εω2=-35.6622(19) and -26.5605(31) cm-1 for CaOH and CaOD, respectively. The equilibrium bond lengths, molecular force constants and Coriolis coupling constants for both the A and X states have been evaluated.
Laser excited fluorescence study of reactions of excited Ca and Sr with water and alcohols: Product selectivity and energy disposal
Oberlander,Parson
, p. 5806 - 5816 (2007/10/03)
Reactions of the metastable 3PJ0 states of Ca and Sr in atomic beams with H2O, D2O, and CH3OH yielding ground electronic state products have been observed by laser excited fluorescence of MOH, MOD, and MOCH3. The water reactions favor metal hydroxide Droductsjvhile methanol reactions favor methoxides. For SrOH product, spectral simulation of the B 2Σ+ -X 2S+ transition based on coupled harmonic-oscillator Franck-Condon factors was used to determine crude vibrational energy distributions in the bending and metal-stretching modes, and simulation of a higher resolution scan of excitation of the ground vibrational level gave some information about the rotational energy distribution in that level. While excitation of metal stretching and rotation were considerable and not too far from the predictions of a prior model, bending was significantly colder. Limited spectroscopic constants and severe spectral congestion have precluded other successful simulations.
ELECTRONIC MATRIX ISOLATION SPECTROSCOPIC STUDIES OF THE GROUP IIA METAL-WATER PHOTOCHEMISTRY.
Douglas,Hauge,Margrave
, p. 201 - 235 (2008/10/08)
Results are reported of an investigation of the electronic structures of the Group IIA metal atom hydration reaction intermediates (M. . . OH//2 adducts) and their subsequent photolysis products (HMOH and MOH). For the adduct, the metal-water interaction is sufficiently strong so as to perturb significantly the electronic structure of the metal atom, which results in a unique band structure for the adduct that is red-shifted from the metal atomic resonance transition. Selective photolysis studies are conducted to assist in deconvoluting the complex band structure of the adduct. Molecular orbital theory is invoked to interpret the nature of the ground and excited states of the adduct.
