Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer

Irén Simkó, Tamás Szidarovszky, A. Császár

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A general and semi-automatic technique, based on the complex absorbing potential (CAP) method, is developed for the variational computation and identification of rotational-vibrational resonance states. This technique is an extension of a method introduced by Tremblay and Carrington ( J. Chem. Phys. 2005, 122, 244107 ), and it employs the damped eigenvectors of a CAP-modified Hamiltonian as a basis to describe resonance wave functions. The low-lying resonances of the weakly bound Ar·NO+ complex are computed with the new and the traditional CAP techniques to test the new algorithm. As an additional, more challenging test case, the bound and resonance rovibrational states of the H2 dimer, the latter with both negative and positive binding energies, are determined, corresponding to different rotational excitations of the H2 monomers. Resonances above the first few dissociation channels of (H2)2 are computed with the new and the traditional CAP methods, revealing some new, assigned resonance quantum states not reported in the literature.

Original languageEnglish
Pages (from-to)4156-4169
Number of pages14
JournalJournal of chemical theory and computation
Volume15
Issue number7
DOIs
Publication statusPublished - Jul 9 2019

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Dimers
dimers
Hamiltonians
Wave functions
Binding energy
Eigenvalues and eigenfunctions
eigenvectors
monomers
Monomers
binding energy
wave functions
dissociation
excitation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Toward Automated Variational Computation of Rovibrational Resonances, Including a Case Study of the H2 Dimer. / Simkó, Irén; Szidarovszky, Tamás; Császár, A.

In: Journal of chemical theory and computation, Vol. 15, No. 7, 09.07.2019, p. 4156-4169.

Research output: Contribution to journalArticle

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