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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
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Compilación aproximada de circuitos cuánticos para la cinética de transferencia de protones en procesadores cuánticos

Arseny Kovyrshin1,2, Dilhan Manawadu3, Edoardo Altamura3,4

  • 1Predictive Science, Digital and Automation, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden. arseny.kovyrshin@astrazeneca.com.

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La computación cuántica avanza en los estudios de transferencia de protones. Nuevos métodos demuestran que los circuitos cuánticos poco profundos pueden capturar el comportamiento clave de los protones, acercándose a la viabilidad para el hardware cuántico actual.

Palabras clave:
computación cuánticatransferencia de protonescinética químicacircuitos cuánticosADAPT-VQEformalismo NEO

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Área de la Ciencia:

  • Química Cuántica
  • Química Computacional
  • Física Química

Sus antecedentes:

  • Las reacciones de transferencia de protones son cruciales en química y biología.
  • Los efectos cuánticos como el túnel influyen significativamente en las tasas de reacción.
  • Los métodos computacionales clásicos luchan con sistemas grandes para estos efectos cuánticos.

Objetivo del estudio:

  • Extender y evaluar un marco de computación cuántica para reacciones de transferencia de protones.
  • Evaluar la viabilidad de calcular barreras de energía precisas en dispositivos cuánticos actuales.
  • Investigar el tratamiento mecánico cuántico de protones utilizando el formalismo de Orbitales Nucleares-Electrónicos (NEO).

Principales métodos:

  • Se utilizó el algoritmo ADAPT-VQE con la aproximación de orbitales naturales congelados para construir circuitos cuánticos.
  • Se empleó la compilación cuántica adaptativa aproximada para optimizar la profundidad y fidelidad del circuito.
  • Se transpilizaron circuitos para el dispositivo cuántico ibm_pittsburgh y se simularon con modelos de ruido realistas.

Principales resultados:

  • Se calcularon las barreras de energía y las densidades de protones deslocalizados para el malondialdehído.
  • Se demostró que los circuitos refinados y comprimidos conservan las características cuánticas esenciales.
  • Los circuitos poco profundos (AQC-low) reprodujeron cualitativamente la localización de protones, cerca de los límites del hardware actual.
  • Los circuitos más profundos (AQC-high) lograron una mayor fidelidad con las alturas de barrera de referencia (error de 1,6 mHa).

Conclusiones:

  • La computación cuántica ofrece un camino viable para estudiar efectos cuánticos en la transferencia de protones.
  • Los circuitos cuánticos poco profundos muestran potencial para la viabilidad del hardware a corto plazo.
  • El tratamiento mecánico cuántico preciso de protones es factible, aunque persisten desafíos para la predicción precisa de las constantes de velocidad.