Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

Mauricio Cafiero; Ludwik Adamowicz; Miquel Duran; Josep M. Luis

doi:10.1016/S0166-1280(03)00266-5

Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis

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

22 Scopus citations

Abstract

We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.

Original language	English (US)
Pages (from-to)	113-122
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	633
Issue number	2-3
DOIs	https://doi.org/10.1016/S0166-1280(03)00266-5
State	Published - Aug 29 2003

Keywords

Correlated gaussian
Dipole moment
Electrical properties
LiH
Nonadiabatic
Numerov-Cooley
Polarizability

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(03)00266-5

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@article{05057078409142f489a84ec50af97494,

title = "Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD",

abstract = "We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.",

keywords = "Correlated gaussian, Dipole moment, Electrical properties, LiH, Nonadiabatic, Numerov-Cooley, Polarizability",

author = "Mauricio Cafiero and Ludwik Adamowicz and Miquel Duran and Luis, {Josep M.}",

note = "Funding Information: Support for this work under Grants BQU2002-04112-C02-02 and PB98-0457-C02-01 from the Direccin General de Enseanza Superior e Investigacin Cientfica y Tcnica (MEC-Spain) is acknowledged. One of us (J.M.L.) acknowledges the financial assistance provided by the Universitat de Girona through a ajuts per a estades a l'estranger grant. M. Cafiero would like to thank the Sloan Foundation for support. ",

year = "2003",

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doi = "10.1016/S0166-1280(03)00266-5",

language = "English (US)",

volume = "633",

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TY - JOUR

T1 - Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

AU - Cafiero, Mauricio

AU - Adamowicz, Ludwik

AU - Duran, Miquel

AU - Luis, Josep M.

N1 - Funding Information: Support for this work under Grants BQU2002-04112-C02-02 and PB98-0457-C02-01 from the Direccin General de Enseanza Superior e Investigacin Cientfica y Tcnica (MEC-Spain) is acknowledged. One of us (J.M.L.) acknowledges the financial assistance provided by the Universitat de Girona through a ajuts per a estades a l'estranger grant. M. Cafiero would like to thank the Sloan Foundation for support.

PY - 2003/8/29

Y1 - 2003/8/29

N2 - We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.

AB - We present fully nonadiabatic as well as Born-Oppenheimer calculations of the dipole moments and static polarizabilites of LiH and LiD. The nonadiabatic calculations are done in a basis of explicitly correlated gaussian functions. The electronic Born-Oppenheimer values are corrected for vibrational contributions using the numerical Numerov-Cooley method including all orders of anharmonicity. A comparison between the two methods does not suggest any substantial disagreement in absolute values or the isotopic differences of the calculated properties.

KW - Correlated gaussian

KW - Dipole moment

KW - Electrical properties

KW - LiH

KW - Nonadiabatic

KW - Numerov-Cooley

KW - Polarizability

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U2 - 10.1016/S0166-1280(03)00266-5

DO - 10.1016/S0166-1280(03)00266-5

M3 - Article

AN - SCOPUS:0041468991

SN - 0166-1280

VL - 633

SP - 113

EP - 122

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 2-3

ER -

Nonadiabatic and Born-Oppenheimer calculations of the polarizabilites of LiH and LiD

Abstract

Keywords

ASJC Scopus subject areas

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