Publications

Rules of triplet state electron impact neutral dissociation in plasma from molecular dynamics simulations and an electrophore model

Rules of triplet state electron impact neutral dissociation in plasma from molecular dynamics simulations and an electrophore model

  • Ryan Brook, Oliver Bramley, Dmitry V. Makhov, Anna Nelson, Gregory Armstrong, Joseph Yong, Ezri Saunders, Johnny de Viggiani, Jonathan Tennyson and Dmitrii V. Shalashilin
  • Publication

Electron impact driven neutral dissociation of molecules that is important in low temperature plasma is investigated. Despite its importance for plasma technologies in microelectronics manufacturing, this process has received almost no attention from the computational chemistry community, which for decades has been focused on photodissociation…

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On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction

On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction

  • Peter Schürger, Yorick Lassmann, Federica Agostini, Basile F. E. Curchod
  • Publication

In this Note, we propose a new perspective on the foundations of the exact factorization (EF) representation of the molecular wavefunction,1,2 strengthening its connection to the more traditional Born–Huang (BH) representation, which invokes an expansion of the molecular wavefunction in terms of a basis of electronic states.3,4 In particular, we demonstrate that EF is the representation of the molecular wavefunction in terms of eigenstates of the density operator…

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List of Publications

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