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A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell nitrogen halides: NF, NCl, and NBr
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10.1063/1.3190330
/content/aip/journal/jcp/131/4/10.1063/1.3190330
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3190330

Figures

Image of FIG. 1.
FIG. 1.

Dipole moments of NF, NCl, and NBr in the state calculated with the RCCSD(T) and RHF methods using the av5z basis.

Image of FIG. 2.
FIG. 2.

Dipole moment of NF calculated with the MRCI and RHF methods using the av5z basis and partitioned into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 3.
FIG. 3.

Dipole moment of NCl calculated with the MRCI and RHF methods using the av5z basis and partitioned into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 4.
FIG. 4.

Dipole moment of NBr calculated with the MRCI and RHF methods using the av5z basis and partitioned into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 5.
FIG. 5.

Comparison of the dipole moment curve of NF calculated with the MRCI and RHF methods and the av5z basis and its partitioning into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 6.
FIG. 6.

Comparison of the dipole moment curve of NCl calculated with the MRCI and RHF methods and the av5z basis and its partitioning into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 7.
FIG. 7.

Comparison of the dipole moment curve of NBr calculated with the MRCI and RHF methods and the av5z basis and its partitioning into the charge transfer contribution and the induced atomic dipoles and .

Image of FIG. 8.
FIG. 8.

The number of electrons transferred between N and F in the state of NF calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin contributions.

Image of FIG. 9.
FIG. 9.

The number of electrons transferred between N and Cl in the state of NCl calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin contributions.

Image of FIG. 10.
FIG. 10.

The number of electrons transferred between N and Br in the state of NBr calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin contributions.

Image of FIG. 11.
FIG. 11.

The number of spin electrons transferred between N and F in the state of NF calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 12.
FIG. 12.

The number of spin electrons transferred between N and F in the state of NF calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 13.
FIG. 13.

The number of spin electrons transferred between N and Cl in the state of NCl calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 14.
FIG. 14.

The number of spin electrons transferred between N and Cl in the state of NCl calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions

Image of FIG. 15.
FIG. 15.

The number of spin electrons transferred between N and Br in the state of NBr calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 16.
FIG. 16.

The number of spin electrons transferred between N and Br in the state of NBr calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions

Image of FIG. 17.
FIG. 17.

SD on the N and F atoms in the state of NF calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 18.
FIG. 18.

SD on the N and Cl atoms in the state of NCl calculated as a function of internuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 19.
FIG. 19.

SD on the N and Br atoms in the state of NBr calculated as a function of inter-nuclear separation with the CASSCF(12,8) method and the av5z basis and partitioned into the and spatial symmetry contributions.

Image of FIG. 20.
FIG. 20.

The dipole moment function of NF calculated with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin and and spatial symmetries.

Image of FIG. 21.
FIG. 21.

The dipole moment function of NCl calculated with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin and and spatial symmetries.

Image of FIG. 22.
FIG. 22.

The dipole moment function of NBr calculated with the CASSCF(12,8) method and the av5z basis and partitioned into the and spin and and spatial symmetries.

Image of FIG. 23.
FIG. 23.

The number of electrons transferred between N and Cl in the state of NCl calculated with the Hirshfeld and HI method as a function of internuclear separation with the MRCI method and the av5z basis.

Image of FIG. 24.
FIG. 24.

The atomic and molecular dipole moments in the state of NCl calculated with the Hirshfeld and HI method as a function of internuclear separation with the MRCI method and the av5z basis.

Tables

Generic image for table
Table I.

Dipole moment and its first derivative of , , and in their ground state calculated at using a variety of methods. A positive dipole moment corresponds to the polarity .

Generic image for table
Table II.

Dipole moments of , , and and their Hirshfeld components around equilibrium calculated at the MRCI level with the av5z basis and fit to the polynomial

Generic image for table
Table III.

Equilibrium spin space electron distribution at equilibrium for , , and calculated at the CASSCF(12,6) level using the av5z basis.

Generic image for table
Table IV.

Spin dependent components dipole moments of , , and and their Hirshfeld components calculated around equilibrium at the CASSCF(12,6) level with the av5z basis and fit to the polynomial .

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/content/aip/journal/jcp/131/4/10.1063/1.3190330
2009-07-27
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell (Σ3−) nitrogen halides: NF, NCl, and NBr
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3190330
10.1063/1.3190330
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