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LEADER 03993nam 2200709Ia 4500

001 ocn227945899;

003 OCoLC;

005 20141212053613.0;

006 m d f ;

007 cr bn|||||||||;

008 080513s2000 mdua ob f000 0 eng d;

029 0 a| DTICEb| ADA386644;

035 a| (Sirsi) o227945899;

035 a| (OCoLC)227945899;

049 a| ERE#;

074 a| 0324-A-01 (online);

086 0 a| D 101.133:2372;

100 1 a| Sorescu, Dan C.?| UNAUTHORIZED;

245 12 a| A transferable intermolecular potential for nitramine crystals /c| by Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson.;

260 a| Aberdeen Proving Ground, MD :b| Army Research Laboratory,c| [2000];

300 a| 1 online resource (viii, 32 pages) :b| digital, PDF file.;

336 a| text2| rdacontent;

337 a| computer2| rdamedia;

338 a| online resource2| rdacarrier;

490 1 a| ARL/TR ;v| 2372;

500 a| Title from title screen (viewed Oct. 15, 2010).;

500 a| "Prepared in cooperation with Department of Chemistry, Oklahoma State Univ., Stillwater, OK.";

500 a| "December 2000.";

504 a| Includes bibliographical references (p. 25-28).;

506 a| APPROVED FOR PUBLIC RELEASE.;

520 a| We have analyzed the transferability of a previously proposed Buckingham repulsion.dispersion intermolecular potential for the explosive hexahydro-l,3,5-s-trinitro-l,3,5-s-triazine (RDX) (Sorescu, D. C., B. M. Rice, and D. L. Thompson, Journal of physical Chemistry B, vol. 101, p. 798, 1997) to predict the crystal structures (within the approximation of rigid molecules) of a database of 30 nitramines. These include acyclic, monocyclic, and polycyclic molecules. It is shown that the proposed potential model is able to accurately reproduce the crystallographic structures and lattice energies (where available) of these crystals. For the majority of these crystals, the best agreement with experimental structural and energetic data is obtained in those cases when the electrostatic charges have been determined using ab initio methods that include electron correlations effects (namely MP2 and B3LYP). The use 0 the electrostatic charges calculated at the Hartree-Fock level results in large deviations of the predicted lattice energies from the experimental values. The deviations of the lattice energies can be significantly decreased by scaling the electrostatic charges with a constant factor.;

650 0 a| Explosives.=| ^A94785;

650 0 a| Nitroamines.=| ^A1032127;

650 0 a| Crystals.=| ^A24738;

650 17 a| Physical Chemistry.2| scgdst;

650 27 a| Ammunition and Explosives.2| scgdst;

650 17 a| Crystal structure.2| dtict;

650 17 a| Explosives.2| dtict;

650 17 a| Nitramines.2| dtict;

650 27 a| Molecule molecule interactions.2| dtict;

650 27 a| Energetic properties.2| dtict;

650 27 a| Rdx.2| dtict;

650 27 a| Electrostatic charge.2| dtict;

650 27 a| Hmx.2| dtict;

650 27 a| Hartree fock approximation.2| dtict;

653 1 a| INTERMOLECULAR POTENTIAL;

653 2 a| SERDP(STRATEGIC ENVIRONMENTAL RESEARCH AND DEVELOPMENT PRGRAM);

653 2 a| MOLECULAR PACKING;

653 2 a| PE62261A;

700 1 a| Rice, Betsy M.=| ^A1033265;

700 1 a| Thompson, Donald L.q| (Donald Leo)=| ^A1029282;

710 2 a| U.S. Army Research Laboratory.=| ^A367731;

710 2 a| Oklahoma State University.b| Department of Chemistry.=| ^A1024313;

830 0 a| ARL/TR (U.S. Army Research Laboratory (Aberdeen Proving Ground, Md.)) ;v| 2372.?| UNAUTHORIZED;

856 40 u| http://purl.fdlp.gov/GPO/gpo89;

949 a| Click on web addressw| ASISh| JOYNER94;

994 a| C0b| ERE;

596 a| 1;

998 a| 2330949;

999 a| CLICK ON WEB ADDRESSw| ASISc| 1i| 2330949-1001l| JNETm| JOYNERr| Ys| Yt| JNE1DOu| 11/12/2010x| EDOCUMENTz| JERESOURCE;

A transferable intermolecular potential for nitramine crystals / by Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson.

Author/creator	Sorescu, Dan C.
Format	Electronic
Publication Info	Aberdeen Proving Ground, MD : Army Research Laboratory, [2000]
Description	1 online resource (viii, 32 pages) : digital, PDF file.
Supplemental Content	http://purl.fdlp.gov/GPO/gpo89
Subjects	Explosives. Nitroamines. Crystals.

Other author/creator	Rice, Betsy M.
Other author/creator	Thompson, Donald L. (Donald Leo)
Other author/creator	U.S. Army Research Laboratory.
Other author/creator	Oklahoma State University. Department of Chemistry.
Series	ARL/TR ; 2372 ARL/TR (U.S. Army Research Laboratory (Aberdeen Proving Ground, Md.)) ; 2372. UNAUTHORIZED
Abstract	We have analyzed the transferability of a previously proposed Buckingham repulsion.dispersion intermolecular potential for the explosive hexahydro-l,3,5-s-trinitro-l,3,5-s-triazine (RDX) (Sorescu, D. C., B. M. Rice, and D. L. Thompson, Journal of physical Chemistry B, vol. 101, p. 798, 1997) to predict the crystal structures (within the approximation of rigid molecules) of a database of 30 nitramines. These include acyclic, monocyclic, and polycyclic molecules. It is shown that the proposed potential model is able to accurately reproduce the crystallographic structures and lattice energies (where available) of these crystals. For the majority of these crystals, the best agreement with experimental structural and energetic data is obtained in those cases when the electrostatic charges have been determined using ab initio methods that include electron correlations effects (namely MP2 and B3LYP). The use 0 the electrostatic charges calculated at the Hartree-Fock level results in large deviations of the predicted lattice energies from the experimental values. The deviations of the lattice energies can be significantly decreased by scaling the electrostatic charges with a constant factor.
General note	Title from title screen (viewed Oct. 15, 2010).
General note	"Prepared in cooperation with Department of Chemistry, Oklahoma State Univ., Stillwater, OK."
General note	"December 2000."
Bibliography note	Includes bibliographical references (p. 25-28).
Access restriction	APPROVED FOR PUBLIC RELEASE.
Issued in other form	Paper version: Sorescu, Dan C. Transferable intermolecular potential for nitramine crystals. viii, 32 p.
GPO item number	0324-A-01 (online)
Govt. docs number	D 101.133:2372

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A transferable intermolecular potential for nitramine crystals / by Dan C. Sorescu, Betsy M. Rice, and Donald L. Thompson.

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