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An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell electrons
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10.1063/1.4818452
/content/aip/journal/jcp/139/7/10.1063/1.4818452
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/7/10.1063/1.4818452

Figures

Image of FIG. 1.
FIG. 1.

The PECs for the 1Σ state of KBe with four different FCOs.

Image of FIG. 2.
FIG. 2.

The PECs calculated based on FCO4 for the 2Σ, 1Π, and 2Π states of KBe.

Image of FIG. 3.
FIG. 3.

The dipole moment functions for the 1Σ state of KBe in different FCOs.

Image of FIG. 4.
FIG. 4.

The dipole moment functions based on FCO4 for the 1Σ, 2Σ, 1Π, and 2Π states of KBe.

Image of FIG. 5.
FIG. 5.

The charge distributions of the 1Σ and 1Π states.

Image of FIG. 6.
FIG. 6.

TDM as a function of internuclear distance for the 2Σ→1Σ, 1Π→1Σ, and 2Π→1Σ transitions based on FCO4.

Tables

Generic image for table
Table I.

The vibrational levels ( = 0) for KBe (1Σ) with four different FCOs (in cm).

Generic image for table
Table II.

The vibrational levels ( = 0) for KBe (2Σ, 1Π, 2Π) based on FCO4 (in cm).

Generic image for table
Table III.

The spectroscopic parameters for 1Σ, 2Σ, 1Π, and 2Π states of KBe based on FCO4. The number in parentheses that follows a quantity is the exponent of 10 that multiplies the quantity. Values of the parameters are in cm except in Å.

Generic image for table
Table IV.

The parameters of MLR potential energy functions for 1Σ, 2Σ, 1Π, 2Π states of KBe based on FCO4. Values of the parameters ( , , , , RMS) are in cm and in Å.

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/content/aip/journal/jcp/139/7/10.1063/1.4818452
2013-08-20
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell electrons
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/7/10.1063/1.4818452
10.1063/1.4818452
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