Periodic Hartree-Fock study of nitric acid monohydrate crystal. Bulk and clean surface

Journal Article · Thu Jul 15 00:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100130a029· OSTI ID:5982375

Poshusta, R D; Tseng, D C ^[1]; Hess, A C; McCarthy, M I ^[2]

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1. Washington State Univ., Pullman (United States)
2. Pacific Northwest Lab., Richland, WA (United States)

This study reports the first quantum mechanical investigation of crystalline nitric acid monohydrate (NAM), HNO[sub 3]-H[sub 2]O. The goal of this work is to characterize the physical properties of NAM in order to better understand its role as a catalyst in the destruction of polar stratospheric ozone in the Antarctic. The computations probed energetic, electronic, and elastic properties of the crystalline material using the Periodic Hartree-Fock (PHF) method (as implemented in the program CRYSTAL92). All calculations were performed by using standard Pople basis sets. A description of the bulk material was obtained from calculations of the estimated cohesive binding energy, optimized lattice constants, band structure, total and projected density of states, Mulliken population analysis, electrostatic potentials, and elastic constants. The computed intracrystal interactions are consistent with the proposed hydronium/nitrate ionic crystal structure inferred from X-ray diffraction data. The calculated elastic constants, interlayer electrostatic potential maps, and characterization of the bonding in the crystal indicate that NAM is composed of weakly bound puckered layers aligned parallel to the (100) plane in the crystal. 55 refs., 6 figs., 3 tabs.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 5982375
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 97:28; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
NITRIC ACID
CRYSTALS
HYDRATES
PHYSICAL PROPERTIES
ANTARCTIC REGIONS
CATALYSTS
COMPUTERIZED SIMULATION
HARTREE-FOCK METHOD
OZONE LAYER
QUANTUM MECHANICS
THEORETICAL DATA
CALCULATION METHODS
CRYOSPHERE
DATA
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
LAYERS
MECHANICS
NUMERICAL DATA
POLAR REGIONS
SIMULATION
540110*
661100 - Classical & Quantum Mechanics- (1992-)
990200 - Mathematics & Computers