# High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions

## Abstract

Method of construction of wave functions approximating eigenfunctions of the L{sup ^2} operator is proposed for high angular momentum states of few-electron atoms. Basis functions are explicitly correlated Gaussian lobes, projected onto irreducible representations of finite point groups. Variational calculations have been carried out for the lowest states of lithium atom, with quantum number L in the range from 1 to 8. Nonrelativistic energies accurate to several dozens of nanohartree have been obtained. For 2{sup 2}P, 3{sup 2}D, and 4{sup 2}F states they agree well with the reference results. Transition frequencies have been computed and compared with available experimental data.

- Authors:

- Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław (Poland)

- Publication Date:

- OSTI Identifier:
- 22419911

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 97 MATHEMATICAL METHODS AND COMPUTING; ANGULAR MOMENTUM; APPROXIMATIONS; ATOMS; EIGENFUNCTIONS; ELECTRONS; IRREDUCIBLE REPRESENTATIONS; LITHIUM; SYMMETRY

### Citation Formats

```
Strasburger, Krzysztof.
```*High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions*. United States: N. p., 2014.
Web. doi:10.1063/1.4890373.

```
Strasburger, Krzysztof.
```*High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions*. United States. doi:10.1063/1.4890373.

```
Strasburger, Krzysztof. Mon .
"High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions". United States.
doi:10.1063/1.4890373.
```

```
@article{osti_22419911,
```

title = {High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions},

author = {Strasburger, Krzysztof},

abstractNote = {Method of construction of wave functions approximating eigenfunctions of the L{sup ^2} operator is proposed for high angular momentum states of few-electron atoms. Basis functions are explicitly correlated Gaussian lobes, projected onto irreducible representations of finite point groups. Variational calculations have been carried out for the lowest states of lithium atom, with quantum number L in the range from 1 to 8. Nonrelativistic energies accurate to several dozens of nanohartree have been obtained. For 2{sup 2}P, 3{sup 2}D, and 4{sup 2}F states they agree well with the reference results. Transition frequencies have been computed and compared with available experimental data.},

doi = {10.1063/1.4890373},

journal = {Journal of Chemical Physics},

number = 4,

volume = 141,

place = {United States},

year = {Mon Jul 28 00:00:00 EDT 2014},

month = {Mon Jul 28 00:00:00 EDT 2014}

}

DOI: 10.1063/1.4890373

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