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Simulation of electronic and geometric degrees of freedom using a kink-based path integral formulation: Application to molecular systems
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10.1063/1.1884945
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Affiliations:
1 Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804
a) Electronic mail: rhall@lsu.edu
J. Chem. Phys. 122, 164112 (2005)
/content/aip/journal/jcp/122/16/10.1063/1.1884945
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1884945

## Figures

FIG. 1.

Energies during different Monte Carlo simulations of . Energy during simulation is the energy during a simulation using Eq. (43), Hartree–Fock energy during simulation is the energy of the lowest-energy state during a simulation using Eq. (43), and energy during simulation is the energy during a simulation using Eq. (13).

FIG. 2.

Internuclear distances during different Monte Carlo simulations of using . The two hydrogen atoms are labeled and . The initial values of the interatomic distances correspond to the initial linear geometry.

## Tables

Table I.

Energies, average number of excited states included in the path integral calculation , and structural parameters for . All energies and distances are in atomic units and numbers in parentheses represent two standard deviations (95% confidence limits). is the energy, including correlation, is the energy of the lowest energy state, is the average H–H bond length, is the average O–H bond length, and is the average H–O–H angle. Path integral calculations were performed at . Ab initio results were obtained using GAUSSIAN 98 (Ref. 27) and are given with and without the zero-point energy (ZPE) correction.

Table II.

Energies, average number of excited states included in the path integral calculation , and structural parameters for . All energies and distances are in atomic units and numbers in parentheses represent two standard deviations (95% confidence limits). is the energy, including correlation, is the energy of the lowest energy state, is the average H–H bond length, is the average N–H bond length, and is the average H–N–H angle. Path integral calculations were performed at except as noted. Ab initio results were obtained using GAUSSIAN 98 (Ref. 27) and are given with and without the zero-point energy (ZPE) correction.

Table III.

Energies, average number of excited states included in the path integral calculation , and structural parameters for . All energies and distances are in atomic units and numbers in parentheses represent two standard deviations (95% confidence limits). is the energy, including correlation, is the energy of the lowest energy state, is the average H–H bond length, is the average C–H bond length, and is the average H–C–H angle. Path integral calculations were performed at . Ab initio results were obtained using GAUSSIAN 98 (Ref. 27) and are given with and without the zero-point energy (ZPE) correction.

/content/aip/journal/jcp/122/16/10.1063/1.1884945
2005-04-28
2014-04-25

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