The Journal of Physical Chemistry A

Journal: The Journal of Physical Chemistry A

Abbreviation

J. Phys. Chem. A

Publisher

American Chemical Society

ISSN

1089-5639
1520-5215

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Publications 1 - 10 of 191

Adsorption of Acetic Acid on Ice Studied by Ambient-Pressure XPS and Partial-Electron-Yield NEXAFS Spectroscopy at 230-240 K
Křepelová, Adéla; Bartels-Rausch, Thorsten; Brown, Matthew A.; et al. (2013)
The Journal of Physical Chemistry A
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Nagy, Dániel; Reinholdt, Peter; Jensen, Phillip W.K.; et al. (2024)
The Journal of Physical Chemistry A
We test the performance of the polarizable embedding variational quantum eigensolver self-consistent field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find close agreement of the quantum-computing PE-VQE-SCF results with the results from the classical PE-CASSCF calculations and with experiment. Furthermore, we observe that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the experimental value for ice IX as well. With the VQE-SCF, which is based on an adaptive derivative-assembled problem-tailored (ADAPT) ansatz, we find that the inclusion of the environment and the size of the different basis sets do not directly affect the gate counts. However, by including an explicit environment, the wavefunction and therefore the optimization problem become more complicated, which usually results in the need to include more operators from the operator pool, thereby increasing the depth of the circuit.
Theory of Solid-State Photo-CIDNP in the Earth's Magnetic Field
Jeschke, Gunnar; Anger, Ben C.; Bode, Bela E.; et al. (2011)
The Journal of Physical Chemistry A
Vibronic Structure of the 3s and 3p Rydberg States of the Allyl Radical
Gasser, Michael; Frey, Jann A.; Hostettler, Jonas M.; et al. (2009)
The Journal of Physical Chemistry A
Spin–Orbit and Vibronic Coupling in the Ionic Ground State of Iodoacetylene from a Rotationally Resolved Photoelectron Spectrum
Gans, Bérenger; Grassi, Guido; Merkt, Frédéric (2013)
The Journal of Physical Chemistry A
Rotationally Inelastic Scattering of Quantum-State-Selected ND3 with Ar
Tkac, Ondrej; Saha, Ashim K.; Loreau, Jerome; et al. (2015)
The Journal of Physical Chemistry A
Infrared spectrum of nitric acid dihydrate
Wagner, Robert; Möhler, Ottmar; Saathoff, Harald; et al. (2005)
The Journal of Physical Chemistry A
Time-resolved surface temperature measurement of MALDI matrices under pulsed UV laser irradiation
Koubenakis, Antonis; Frankevich, Vladimir; Zhang, Juan; et al. (2004)
The Journal of Physical Chemistry A
Simplified wave function models in thermochemical protocols based on bond separation reactions
Bakowies, Dirk (2014)
The Journal of Physical Chemistry A
Pulse Radiolysis Studies of the Reactions of CO3•- and NO2• with Nitrosyl(II)myoglobin and Nitrosyl(II)hemoglobin
Boccini, Francesca; Domazou, Anastasia S.; Herold, Susanna (2006)
The Journal of Physical Chemistry A
The reactions of carbonate radical anion [CO3•-, systematic name: trioxidocarbonate(•1−)] with nitrosyl(II)hemoglobin (HbFeIINO) and nitrosyl(II)myoglobin (MbFeIINO) were studied by pulse radiolysis in N2O-saturated 0.25 M sodium bicarbonate solutions at pH 10.0 and room temperature. The reactions proceed in two steps: outer-sphere oxidation of the nitrosyliron(II) proteins to their corresponding nitrosyliron(III) forms and subsequent dissociation of NO•. The second-order rate constants measured for the first reaction steps were (4.3 ± 0.2) × 108 and (1.5 ± 0.3) × 108 M-1 s-1, for MbFeIINO and HbFeIINO, respectively. The reactions between nitrogen dioxide and MbFeIINO or HbFeIINO were studied by pulse radiolysis in N2O-saturated 0.1 M phosphate buffer pH 7.4 containing 5 mM nitrite. Also for the reactions of this oxidant with the nitrosyliron(II) forms of Mb and Hb a two-step reaction was observed: oxidation of the iron was followed by dissociation of NO•. The second-order rate constants measured for the first reaction steps were (2.9 ± 0.3) × 107 and (1.8 ± 0.3) × 107 M-1 s-1, for MbFeIINO and HbFeIINO, respectively. Both radicals appear to be able to oxidize the iron(II) centers of the proteins directly. Only for the reactions with HbFeIINO it cannot be excluded that, in a parallel reaction, CO3•- and NO2• first react with amino acid(s) of the globin, which then oxidize the nitrosyliron(II) center.

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Journal: The Journal of Physical Chemistry A

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