Applying the variational principle to a spin-boson Hamiltonian
Ground states of a spin-boson Hamiltonian, describing one two-level system (a spin) coupled to infinitely many harmonic oscillators (bosons), are studied. This spin-boson Hamiltonian is a prototype fo...
Ground states of a spin-boson Hamiltonian, describing one two-level system (a spin) coupled to infinitely many harmonic oscillators (bosons), are studied. This spin-boson Hamiltonian is a prototype fo...
Dynamic simulations of water at constant chemical potential
The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system t...
The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system t...
Structure and energetics of hydrogen clusters. Structures of H
and H
. Vibrational frequencies and infrared intensities of the H
clusters (n=2–6)
J. Chem. Phys. 96, 1325 (1992); doi:10.1063/1.462168
Issue Date: 15 January 1992
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Ab initio self-consistent-field (SCF) Hartree–Fock and configuration interaction (CI) calculations have been carried out for H (n=1–6) clusters using a triple-zeta plus polarization basis set. Fully optimized structures and energies of H and H are presented. These structures can be thought as the addition of H2 molecules to a deformed H
. Dissociation energies as a function of cluster size follow the pattern established experimentally by Hiraoka and Mori. Nevertheless, our energy results on the biggest clusters suffer from the lack of size consistency of CI with single and double substitutions (CISD) calculations. Analytic gradient techniques have been used to locate stationary point geometries and to predict harmonic vibrational frequencies and infrared intensities at the two levels of theory SCF (n=1–6) and CISD (n=1–4) both with triple-zeta polarization basis sets. Of special interest are the new vibrational modes of H and H, which have no counterpart in the H cluster. Our predicted frequencies compare fairly well with the experimental results of Okumura, Yeh, and Lee.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 15 July 1991; accepted 11 October 1991 |
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http://link.aip.org/link/?JCPSA6/96/1325/1 |
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Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
HYDROGEN,
ATOMIC CLUSTERS,
SCF CALCULATIONS,
HARTREE&minus,
FOCK METHOD,
AB INITIO CALCULATIONS,
CONFIGURATION INTERACTION,
OPTIMIZATION,
MOLECULAR STRUCTURE,
DISSOCIATION ENERGY,
SIZE EFFECT,
HARMONICS,
VIBRATIONAL STATES,
INFRARED SPECTRA
- 31.20.Tz
Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations - 31.20.Gm
Electronic structure of atoms and molecules: theory Specific calculations and results Other accurate, or nearly ab initio calculations (MNDO method, SAMO method, etc.) - YEAR: 1992
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
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