1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Simulation of electronic and geometric degrees of freedom using a kink-based path integral formulation: Application to molecular systems
Rent:
Rent this article for
USD
10.1063/1.1884945
/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

Image of FIG. 1.
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).

Image of FIG. 2.
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

Generic image for table
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.

Generic image for table
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.

Generic image for table
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.

Loading

Article metrics loading...

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

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation of electronic and geometric degrees of freedom using a kink-based path integral formulation: Application to molecular systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/16/10.1063/1.1884945
10.1063/1.1884945
SEARCH_EXPAND_ITEM