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Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method
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10.1063/1.3020716
/content/aip/journal/jcp/129/22/10.1063/1.3020716
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/22/10.1063/1.3020716
View: Tables

Tables

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Table I.

Vibrational modes of . Here, the notation in Ref. 74 is used.

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Table II.

Parameters for the primitive basis sets employed. HO denotes a harmonic oscillator (Hermite) DVR. denotes the number of grid points. For each degree of freedom, we have used the frequency given in Table I to define the frequency parameter of the harmonic oscillator DVR.

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Table III.

Vibrational levels obtained with the improved relaxation method (second column), the WOSA method (third column), and by experiment (fourth column). Energies, given in , are relative to the vibrational ground state. The energy of the ground state is . The numbers denote the average values of the quantum numbers associated with the zeroth-order nondegenerate or degenerate harmonic oscillator states (see text). The symbol indicates that the state is degenerate in harmonic approximation.

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Table IV.

Vibrational levels obtained with the improved relaxation method (second column), the WOSA method (third column), and by experiment (fourth column). Energies, given in , are relative to the vibrational ground state. The energy of the ground state is . The numbers denote the average values of the quantum numbers associated with the zeroth-order nondegenerate or degenerate harmonic oscillator states (see text). The symbol indicates that the state is degenerate in harmonic approximation.

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Table V.

Vibrational levels obtained with the improved relaxation method (second column), the WOSA method (third column), and by experiment (fourth column). Energies, given in , are relative to the vibrational ground state. The energy of the ground state is . The numbers denote the average values of the quantum numbers associated with the zeroth-order nondegenerate or degenerate harmonic oscillator states (see text). The symbol indicates that the state is degenerate in harmonic approximation.

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Table VI.

Vibrational levels obtained with the improved relaxation method (second column), the WOSA method (third column), and by experiment (fourth column). Energies, given in , are relative to the vibrational ground state. The energy of the ground state is . The numbers denote the average values of the quantum numbers associated with the zeroth-order nondegenerate or degenerate harmonic oscillator states (see text). The symbol indicates that the state is degenerate in harmonic approximation.

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Table VII.

Energies associated to eigenstates whose projection on are larger than 0.05. The two last values correspond to the so-called “satellite lines.” Ovlp denotes the overlap squared between the eigenstates of the harmonic and full Hamiltonian. The harmonic eigenstates are characterized by their quantum numbers and the relaxed eigenstates by their average quantum numbers (see text).

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Table VIII.

Comparison of the energies (in ) of the vibrational fundamental transitions obtained by improved relaxation with those computed with the VMFCI method Ref. 87).

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/content/aip/journal/jcp/129/22/10.1063/1.3020716
2008-12-11
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/22/10.1063/1.3020716
10.1063/1.3020716
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