Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method

L. W. Wansbeek; B. K. Sahoo; R. G. E. Timmermans; B. P. Das; D. Mukherjee

doi:10.1103/PhysRevA.78.012515

Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method

L. W. Wansbeek^*, B. K. Sahoo, R. G. E. Timmermans, B. P. Das, D. Mukherjee

^*Corresponding author for this work

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

18 Citations (Scopus)

Abstract

We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have proposed earlier [B. K. Sahoo, Chem. Phys. Lett. 448, 144 (2007)]. Our procedure is fully ab initio, and avoids the sum-over-the-states approach. We present the dipole and quadrupole polarizabilities of many of the low-lying excited states of Li. Also, the off-diagonal dipole and quadrupole polarizabilites between some of the low-lying states of Li have been calculated.

Original language	English
Article number	012515
Number of pages	7
Journal	Physical Review A
Volume	78
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevA.78.012515
Publication status	Published - Jul-2008

Keywords

MANY-BODY CALCULATIONS
ALKALI-METAL DIMERS
DISPERSION COEFFICIENTS
QUADRUPOLE POLARIZABILITIES
VARIATIONAL CALCULATIONS
DIPOLE POLARIZABILITIES
DYNAMIC POLARIZABILITY
PROPERTY CALCULATIONS
PERTURBATION-THEORY
EXCITED-STATES

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Ab initio determination of polarizabilities and van der Waals coefficients
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18 Citations
1 Erratum

Erratum: Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method (vol 78, art no 012515, 2008)
Wansbeek, L. W., Sahoo, B. K., Timmermans, R. G. E., Das, B. P. & Mukherjee, D., 6-Aug-2010, In: Physical Review A. 82, 2, 1 p., 029901.
Research output: Contribution to journal › Erratum

6 Citations (Scopus)

Cite this

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title = "Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method",

abstract = "We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have proposed earlier [B. K. Sahoo, Chem. Phys. Lett. 448, 144 (2007)]. Our procedure is fully ab initio, and avoids the sum-over-the-states approach. We present the dipole and quadrupole polarizabilities of many of the low-lying excited states of Li. Also, the off-diagonal dipole and quadrupole polarizabilites between some of the low-lying states of Li have been calculated.",

keywords = "MANY-BODY CALCULATIONS, ALKALI-METAL DIMERS, DISPERSION COEFFICIENTS, QUADRUPOLE POLARIZABILITIES, VARIATIONAL CALCULATIONS, DIPOLE POLARIZABILITIES, DYNAMIC POLARIZABILITY, PROPERTY CALCULATIONS, PERTURBATION-THEORY, EXCITED-STATES",

author = "Wansbeek, {L. W.} and Sahoo, {B. K.} and Timmermans, {R. G. E.} and Das, {B. P.} and D. Mukherjee",

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doi = "10.1103/PhysRevA.78.012515",

language = "English",

volume = "78",

journal = "Physical Review A",

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T1 - Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method

AU - Wansbeek, L. W.

AU - Sahoo, B. K.

AU - Timmermans, R. G. E.

AU - Das, B. P.

AU - Mukherjee, D.

PY - 2008/7

Y1 - 2008/7

N2 - We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have proposed earlier [B. K. Sahoo, Chem. Phys. Lett. 448, 144 (2007)]. Our procedure is fully ab initio, and avoids the sum-over-the-states approach. We present the dipole and quadrupole polarizabilities of many of the low-lying excited states of Li. Also, the off-diagonal dipole and quadrupole polarizabilites between some of the low-lying states of Li have been calculated.

AB - We report on a technique to determine the van der Waals coefficients of lithium (Li) atoms based on relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole polarizabilities, which are evaluated using an approach that we have proposed earlier [B. K. Sahoo, Chem. Phys. Lett. 448, 144 (2007)]. Our procedure is fully ab initio, and avoids the sum-over-the-states approach. We present the dipole and quadrupole polarizabilities of many of the low-lying excited states of Li. Also, the off-diagonal dipole and quadrupole polarizabilites between some of the low-lying states of Li have been calculated.

KW - MANY-BODY CALCULATIONS

KW - ALKALI-METAL DIMERS

KW - DISPERSION COEFFICIENTS

KW - QUADRUPOLE POLARIZABILITIES

KW - VARIATIONAL CALCULATIONS

KW - DIPOLE POLARIZABILITIES

KW - DYNAMIC POLARIZABILITY

KW - PROPERTY CALCULATIONS

KW - PERTURBATION-THEORY

KW - EXCITED-STATES

U2 - 10.1103/PhysRevA.78.012515

DO - 10.1103/PhysRevA.78.012515

M3 - Article

VL - 78

JO - Physical Review A

JF - Physical Review A

IS - 1

M1 - 012515

ER -

Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method

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Keywords

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Erratum: Ab initio determination of polarizabilities and van der Waals coefficients of Li atoms using the relativistic coupled-cluster method (vol 78, art no 012515, 2008)

Cite this