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JournalISSN: 0022-3654

The Journal of Physical Chemistry

About: The Journal of Physical Chemistry is an academic journal. The journal publishes majorly in the area(s): Aqueous solution & Excited state. It has an ISSN identifier of 0022-3654. Over the lifetime, 51084 publication(s) have been published receiving 1967395 citation(s). more

Topics: Aqueous solution, Excited state, Adsorption more

Journal ArticleDOI: 10.1021/J100096A001
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg more

Topics: Density functional theory (54%), Ab initio (54%), Hybrid functional (52%) more

16,002 Citations

Journal ArticleDOI: 10.1021/J100785A001
Topics: Van der Waals strain (85%), Van der Waals surface (84%), Van der Waals radius (81%) more

15,916 Citations

Journal ArticleDOI: 10.1021/J100308A038
Abstract: on carbon. These particles can interact with the active sites of the carbon to form a species a t the metal-carbon interface which is stable against high-temperature reduction. This interaction may occur via oxygen atoms bonding with both the carbon surface and iron atoms contacting the carbon. This oxygen could be provided by dissociation of the C O ligands during decomposition. The remainder of the surface Fe can exist in either a reduced or carburized state, but the small size of these particles results in either case in a superparamagnetically collapsed Mossbauer spectrum. For carbons with fewer active sites, more of the particles are unbound, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite. more

Topics: Dissociation (chemistry) (51%), Graphite (50%)

9,938 Citations

Journal ArticleDOI: 10.1021/J100540A008
Abstract: There are two formalisms for mathematically describing the time behavior of a spatially homogeneous chemical system: The deterministic approach regards the time evolution as a continuous, wholly predictable process which is governed by a set of coupled, ordinary differential equations (the “reaction-rate equations”); the stochastic approach regards the time evolution as a kind of random-walk process which is governed by a single differential-difference equation (the “master equation”). Fairly simple kinetic theory arguments show that the stochastic formulation of chemical kinetics has a firmer physical basis than the deterministic formulation, but unfortunately the stochastic master equation is often mathematically intractable. There is, however, a way to make exact numerical calculations within the framework of the stochastic formulation without having to deal with the master equation directly. It is a relatively simple digital computer algorithm which uses a rigorously derived Monte Carlo procedure to numerically simulate the time evolution of the given chemical system. Like the master equation, this “stochastic simulation algorithm” correctly accounts for the inherent fluctuations and correlations that are necessarily ignored in the deterministic formulation. In addition, unlike most procedures for numerically solving the deterministic reaction-rate equations, this algorithm never approximates infinitesimal time increments df by finite time steps At. The feasibility and utility of the simulation algorithm are demonstrated by applying it to several well-known model chemical systems, including the Lotka model, the Brusselator, and the Oregonator. more

Topics: Tau-leaping (56%), Stochastic simulation (54%), Gillespie algorithm (51%)

9,512 Citations

Journal ArticleDOI: 10.1021/JP960976R
Anthony P. Scott1, Leo Radom1Institutions (1)
Abstract: Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach. Semiempirical methods (AM1 and PM3), conventional uncorrelated and correlated ab initio molecular orbital procedures [Hartree−Fock (HF), Moller−Plesset (MP2), and quadratic configuration interaction including single and double substitutions (QCISD)], and several variants of density functional theory (DFT: B-LYP, B-P86, B3-LYP, B3-P86, and B3-PW91) have been examined in conjunction with the 3-21G, 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-311G(d,p), and 6-311G(df,p) basis sets. The scaling factors for the theoretical harmonic vibrational frequencies were determined by a comparison with the corresponding experimental fundamentals utilizing a total of 1066 individual vibrations. Scaling factors suitable for low-frequency vib... more

6,115 Citations

No. of papers from the Journal in previous years

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Journal's top 5 most impactful authors

Larry Kevan

234 papers, 4.2K citations

Lester Andrews

119 papers, 3.9K citations

Allen J. Bard

71 papers, 6.1K citations

Donald G. Truhlar

63 papers, 7.2K citations

Wilder D. Bancroft

61 papers, 1K citations

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