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Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory
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10.1063/1.1871914
/content/aip/journal/jcp/122/16/10.1063/1.1871914
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1871914

Figures

Image of FIG. 1.
FIG. 1.

Nuclear density difference maps of .

Image of FIG. 2.
FIG. 2.

NBF dependency of the total energy of in the ground state calculated by the TRC-, TF-, and TRF-NOMO/HF methods.

Tables

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Table I.

Total , translational , rotational , vibrational , and electronic energies (in hartree) calculated by the TRC-, TF-, and TRF-NOMO/HF methods.

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Table II.

Mulliken population analysis of nuclear and electronic wave functions of calculated by the TRC-, TF-, and TRF-NOMO/HF methods.

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Table III.

Comparison of the total energies (in hartree) calculated by the TRC-, TF-, and TRF-NOMO/HF methods with the previous non-BO studies.

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/content/aip/journal/jcp/122/16/10.1063/1.1871914
2005-04-22
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1871914
10.1063/1.1871914
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