Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H2 without use the Born-Oppenheimer approximation

Sergiy Bubin; Ludwik Adamowicz

doi:10.1063/1.1537719

Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H₂ without use the Born-Oppenheimer approximation

Sergiy Bubin, Ludwik Adamowicz

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78 Scopus citations

Abstract

Variational, non-Born-Oppenheimer calculations of excited states with zero total angular momentum of H₂ molecule were presented. Totally spherically symmetric wave functions were used in the calculations. It was found that very high accuracy in calculations can be achieved by expanding the wave functions in terms of explicitly correlated Gaussian functions.

Original language	English (US)
Pages (from-to)	3079-3082
Number of pages	4
Journal	Journal of Chemical Physics
Volume	118
Issue number	7
DOIs	https://doi.org/10.1063/1.1537719
State	Published - Feb 15 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1537719

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title = "Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H2 without use the Born-Oppenheimer approximation",

abstract = "Variational, non-Born-Oppenheimer calculations of excited states with zero total angular momentum of H2 molecule were presented. Totally spherically symmetric wave functions were used in the calculations. It was found that very high accuracy in calculations can be achieved by expanding the wave functions in terms of explicitly correlated Gaussian functions.",

author = "Sergiy Bubin and Ludwik Adamowicz",

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AB - Variational, non-Born-Oppenheimer calculations of excited states with zero total angular momentum of H2 molecule were presented. Totally spherically symmetric wave functions were used in the calculations. It was found that very high accuracy in calculations can be achieved by expanding the wave functions in terms of explicitly correlated Gaussian functions.

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Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H₂ without use the Born-Oppenheimer approximation

Abstract

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