Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

Nikita Kirnosov; Keeper L. Sharkey; Ludwik Adamowicz

doi:10.1088/0953-4075/48/19/195101

Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

Nikita Kirnosov
, Keeper L. Sharkey
, Ludwik Adamowicz

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

8 Scopus citations

Abstract

An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD⁺) and muonic (e.g. pdμ) ions.

Original language	English (US)
Article number	195101
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Volume	48
Issue number	19
DOIs	https://doi.org/10.1088/0953-4075/48/19/195101
State	Published - Oct 14 2015

Keywords

explicitly correlated Gaussian functions
non-Born-Oppenheimer method
rovibrational states

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics

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10.1088/0953-4075/48/19/195101

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title = "Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems",

abstract = "An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD+) and muonic (e.g. pdμ) ions.",

keywords = "explicitly correlated Gaussian functions, non-Born-Oppenheimer method, rovibrational states",

author = "Nikita Kirnosov and Sharkey, \{Keeper L.\} and Ludwik Adamowicz",

note = "Publisher Copyright: {\textcopyright} 2015 IOP Publishing Ltd.",

year = "2015",

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doi = "10.1088/0953-4075/48/19/195101",

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T1 - Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

AU - Kirnosov, Nikita

AU - Sharkey, Keeper L.

AU - Adamowicz, Ludwik

PY - 2015/10/14

Y1 - 2015/10/14

N2 - An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD+) and muonic (e.g. pdμ) ions.

AB - An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD+) and muonic (e.g. pdμ) ions.

KW - explicitly correlated Gaussian functions

KW - non-Born-Oppenheimer method

KW - rovibrational states

UR - https://www.scopus.com/pages/publications/84940885645

UR - https://www.scopus.com/pages/publications/84940885645#tab=citedBy

U2 - 10.1088/0953-4075/48/19/195101

DO - 10.1088/0953-4075/48/19/195101

M3 - Article

AN - SCOPUS:84940885645

SN - 0953-4075

VL - 48

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

IS - 19

M1 - 195101

ER -

Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

Abstract

Keywords

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