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Comparative ab initio studies on the molecular structure and spectroscopic properties of : Single reference versus multireference methods
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10.1063/1.2939574
/content/aip/journal/jcp/128/24/10.1063/1.2939574
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/24/10.1063/1.2939574
View: Tables

Tables

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Table I.

Calculated properties of the ground electronic state : Total energy (in units ), equilibrium internuclear distance (in Å), and the symmetric stretching vibration harmonic frequency (in ).

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Table II.

Calculated properties of the first excited electronic state compared to the properties of the ground electronic state . Relative energy in units .

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Table III.

Calculated properties of the second excited electronic state compared to the properties of the ground electronic state . Relative energy in units .

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Table IV.

Scalar relativistic effect on the molecular properties calculated with account for the MVD correction and with DKH Hamiltonian using the aug-cc-pwCVTZ(-DK) basis sets.

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Table V.

Spin-orbit splitting (in units ) of the ion and molecule ground electronic state, calculated with DKH Hamiltonian and Breit–Pauli spin-orbit operator at the SO-MCQDPT2/CAS(6,14)/aug-cc-pwCVTZ-DK level of theory.

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Table VI.

Bond stretching and stretch-stretch interaction quadratic force constants (in ) and harmonic vibrational frequencies (in ) for the ground electronic state of the molecule, calculated using the aug-cc-pwCVTZ basis set, and the vibrational fundamentals observed in the matrix IR spectra.

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/content/aip/journal/jcp/128/24/10.1063/1.2939574
2008-06-23
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparative ab initio studies on the molecular structure and spectroscopic properties of FeF2: Single reference versus multireference methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/24/10.1063/1.2939574
10.1063/1.2939574
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