Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

Journal Article · Mon Feb 01 04:00:00 EST 1988 · J. Low Temp. Phys.; (United States)

DOI:https://doi.org/10.1007/BF00682783· OSTI ID:6763731

Pettersen, G; Oestgaard, E

The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H/sub 2/ and D/sub 2/ are considered, and the calculations are done for five different two-body potentials. For solid H/sub 2/ we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 sigma/sup -3/ or a molar volume of 22.3 cm/sup 3//mole to -91.3 K at a particle density of 0.725 sigma/sup -3/ or a molar volume of 21.5 cm/sup 3//mole, where sigma = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 sigma/sup -3/ or a molar volume of 22.7 cm/sup 3//mole. For solid D/sub 2/ we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 sigma/sup -3/ or a molar volume of 18.8 cm/sup 3//mole to -140.1 K at a particle density of 0.843 sigma/sup -3/ or a molar volume of 18.5 cm/sup 3//mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 sigma/sup -3/ or a molar volume of 19.6 cm/sup 3//mole.

• Research Organization: Universitetet i Trondheim, Dragvoll (Norway)
• OSTI ID: 6763731
• Journal Information: J. Low Temp. Phys.; (United States), Journal Name: J. Low Temp. Phys.; (United States) Vol. 70:3-4; ISSN JLTPA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINDING ENERGY
COMPUTER CODES
COMPUTERIZED SIMULATION
CORRELATION FUNCTIONS
CRYSTALS
DENSITY
DEUTERIUM
ELEMENTS
ENERGY
ENERGY LEVELS
FUNCTIONS
GROUND STATES
HAMILTONIANS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
L CODES
LATTICE PARAMETERS
LIGHT NUCLEI
MANY-BODY PROBLEM
MATHEMATICAL OPERATORS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
PHYSICAL PROPERTIES
QUANTUM CRYSTALS
QUANTUM OPERATORS
SIMULATION
SOLIDS
STABLE ISOTOPES
TWO-BODY PROBLEM
VARIATIONAL METHODS
WAVE FUNCTIONS