# Near-IR laser generation of a high-energy conformer of L-alanine and the mechanism of its decay in a low-temperature nitrogen matrix

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The reaction of methanol and ozone on the singlet potential energy surface has been carried out using the RMP2 theoretical approach in connection with the 6-311++G(d, p) basis set. To obtain a more reliable energy, single point calculations were performed for all species at the CCSD(T) level....

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Cyclic organic peroxides are a broad and highly sought-after class of peroxide compounds that present high reactivity and even explosive character. The unusually high reactivity of these peroxides can generally be attributed to the rupture of O-O bonds. Cyclic diperoxides are a very interesting...

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Quantum chemical calculations of compounds with a pentacoordinated nitrogen atom such as NF2H3 (in the CCSD(Full)/6-311++G( d, p) approximation), NF2Cl3 and NF2Br3 (in the B3LYP/6-311+G( d) approximation) are carried out. It is found that NF2Cl3 and NF2Br3 molecules are structurally stable, but...

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The potential-energy curves for the X [sup 1]Î£[sub g][sup +], a [sup 1]Î [sub g], a[sup â€²] [sup 1]Î£[sub u][sup -], w [sup 1]Î”[sub u], c[sub 3] [sup 1]Î [sub u], and b [sup 1]Î [sub u] states of N[sub 2] have been investigated in full configuration interaction (FCI) and...

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From a generated PES, one can determine the relative energies of species involved, the sequence in which they occur, and the activation barrier(s) associated with individual steps or the overall mechanism. Furthermore, they can provide more insights than a simple indication of a path of...

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Different methods of constructing potential energy surfaces in polyatomic systems are reviewed, with the emphasis put on fitting, interpolation, and analytical (defined by functional forms) approaches, based on quantum chemistry electronic structure calculations. The different approaches are...

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The gas-phase reaction dynamics for the C(1D) + H2(D2) â†’ CH(D) + H(D) is investigated on a new ab initio potential energy surface (PES). The initial state-specified integral cross section and rate constant are obtained using the Chebyshev real wave packet method; the low-lying vibrational...

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The potential energy surface of the stacked 5-bromouracil/uracil (BrU/U) dimer has been investigated in the gas phase and in solution (water and 1,4-dioxane), modeled by a continuum solvent using the polarizable continuum model. Minima and transition states were optimized using DFT (the M06-2X...

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The permutation invariant polynomial-neural network (PIP-NN) method for constructing highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to molecule-surface interaction PESs. The symmetry adaptation in the NN fitting of a PES is achieved by employing as the input...