Molecular structure in non-Born-Oppenheimer quantum mechanics

Mauricio Cafiero; Ludwik Adamowicz

doi:10.1016/j.cplett.2004.02.006

Molecular structure in non-Born-Oppenheimer quantum mechanics

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

61 Scopus citations

Abstract

We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H₃⁺ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

Original language	English (US)
Pages (from-to)	136-141
Number of pages	6
Journal	Chemical Physics Letters
Volume	387
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.02.006
State	Published - Mar 21 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Molecular structure in non-Born-Oppenheimer quantum mechanics",

abstract = "We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.",

author = "Mauricio Cafiero and Ludwik Adamowicz",

note = "Funding Information: We would like to thank Sergiy Bubin for helpful discussion. M. Cafiero would like to thank the Sloan Foundation for support. ",

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doi = "10.1016/j.cplett.2004.02.006",

language = "English (US)",

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T1 - Molecular structure in non-Born-Oppenheimer quantum mechanics

AU - Cafiero, Mauricio

AU - Adamowicz, Ludwik

N1 - Funding Information: We would like to thank Sergiy Bubin for helpful discussion. M. Cafiero would like to thank the Sloan Foundation for support.

PY - 2004/3/21

Y1 - 2004/3/21

N2 - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

AB - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.

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SP - 136

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Molecular structure in non-Born-Oppenheimer quantum mechanics

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