Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation

Erik M. Chavez, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

Abstract

In our previous work (Bubin et al., 2016) it was established that complex explicitly-correlated one-center all-particle Gaussian functions (CECGs) provide an effective basis set for very accurate non-relativistic molecular non-Born-Oppenheimer (non-BO) calculations for vibrational ground and excited states corresponding to the rotational ground state. In this work we advance the molecular CECGs approach further by implementing and testing the algorithms for calculating the vibrational states corresponding to the first rotational excited state (the J=1 state). The test concerns all bound J=1 rovibrational states of the HD+ ion.

Original languageEnglish
Pages (from-to)147-151
Number of pages5
JournalChemical Physics Letters
Volume717
DOIs
Publication statusPublished - Feb 16 2019

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Born approximation
Born-Oppenheimer approximation
Excited states
Ground state
ground state
vibrational states
excitation
Ions
Testing
ions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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AB - In our previous work (Bubin et al., 2016) it was established that complex explicitly-correlated one-center all-particle Gaussian functions (CECGs) provide an effective basis set for very accurate non-relativistic molecular non-Born-Oppenheimer (non-BO) calculations for vibrational ground and excited states corresponding to the rotational ground state. In this work we advance the molecular CECGs approach further by implementing and testing the algorithms for calculating the vibrational states corresponding to the first rotational excited state (the J=1 state). The test concerns all bound J=1 rovibrational states of the HD+ ion.

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