Erratum: Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations (J. Phys. Chem. A (2006) 110: 3 (1005−1013) DOI: 10.1021/jp0536192);Improved prediction of heats of formation of energetic materials using quantum mechanical calculations

Journal of Physical Chemistry A

Volumn 110, Issue 3, 2006, Pages 1005-1013

  Byrd, Edward F C ^a   Rice, Betsy M ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; ELECTROSTATICS; ENTHALPY; QUANTUM THEORY; SUBLIMATION; VAPORIZATION;

HEATS OF FORMATION; LIQUID HEATS OF FORMATION; QUANTUM MECHANICAL CALCULATIONS; ROOT-MEAN-SQUARE DEVIATION (RMS);

EXPLOSIVES;

EID: 33644509240     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.2c01458     Document Type: Erratum

References (38)

1. Rice, B. M. In Overviews of Recent Research in Energetic Materials; Thompson, D. L., Brill, T. B., Shaw, R. W., Eds.; World Scientific of Singapore: London, Hong Kong, Dover, New Jersey, 2003.
2. Mathieu, D.; Simonetti, P. Thermochim. Acta 2002, 384, 369.
3. Politzer, P.; Murray, J. S.; Seminario, J. M.; Lane, P.; Grice, M. E.; Concha M. C. J. Mol. Struct. (THEOCHEM) 2001, 573.
4. Politzer, P.; Murray, J. S. Fluid Phase Equilib. 2001, 185, 129.
5. Politzer, P.; Murray, J. S.; Grice, M. E.; DeSalvo, M.; Miller, E. Mol. Phys. 1997, 91, 923.
6. Murray, J. S.; Politzer, P. J. Mol. Struct. (THEOCHEM) 1998, 425, 107.
7. Kim, C. K.; Lee, K. A.; Hyun, K. H.; Park, H. J.; Kwack, I. Y.; Kim, C. K.; Lee, H. W.; Lee, B. S. J. Comput. Chem. 2004, 25, 2073.
8. Politzer, P.; Lane, P.; Concha, M. C. Struct. Chem. 2004, 15, 469.
9. Mathieu, D.; Simonetti, P. Thermochim. Acta 2002, 384, 369.
10. Politzer, P.; Lane, P.; Concha, M. C. In Energetic Materials Part 1. Decomposition, Crystal and Molecular Properties; Politzer, P. P., Murray, J. S., Eds.; Elsevier: Amsterdam, 2003; p 247.
11. Rice, B. M.; Pai, S. V.; Hare, J. Combust. Flame 1999, 118, 445.
12. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, P. C.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
13. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
14. Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: Dordrecht, 1990; Vol. 309, p 21.
15. Atkins, P. W. Physical Chemistry; Oxford University Press: Oxford, 1982.
16. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
17. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 10, 113.
18. Politzer, P.; Murray, J. S.; Brinck, T.; Lane, P. In Immunoanalysis of Agrochemicals; Nelson, J. O., Karu, A. E., Wong, R. B., Eds.; ACS Symp. Ser. 586; American Chemical Society: Washington, DC, 1994; Chapter 8.
19. Murray, J. S.; Politzer, P. Quantitative Treatment of Solute/Solvent Interactions. In Theoretical and Computational Chemistry; Politzer, P., Murray, J. S., Eds.; Elsevier Scientific: Amsterdam, 1994; 1, pp 243-289.
20. Politzer, P.; Murray, J. S. J. Phys. Chem. A 1998, 102, 1018.
21. Vladimiroff, T. U.S. Army Armament Research, Development and Engineering Center, Picatinny Arsenal, NJ, private communication.
22. Unless otherwise noted, all experimental thermodynamic values reported in this work were obtained from the NIST Standard Reference Database Number 69, which can be accessed electronically through the NIST Chemistry Web Book (URL http://webbook.nist.gov/chemistry/); references are given therein.
23. All structural information is obtained from the Cambridge Structural Database (CSD). Allen, F. H. Acta Crystallogr. 2002, B58, 380.
24. Pepkin, V. I.; Matyushin, Yu. N.; Khisamutdinov, G. Kh.; Slovetskiy. V. I.; Faynzil'berg, A. A. Khim. Fiz. 1993, 12, 1399.
25. Wayne, G. H. S.; Synder, G. J. J. Am. Chem. Soc. 1993, 115, 9860.
26. Ostmark, H.; Langlet, A.; Bergman, H.; Wingborg, N.; Wellmar, U.; Beem, U. "Fox-7-A New Explosive with Low Sensitivity and High Performance" FOA, Defense Research Establishment, SE-172 90 Stockholm, Sweden.
27. Simpson, R. L.; Urtiew, P. A.; Ornellas, D. L.; Moody, G. L.; Scribner, K. J.; Hoffman, D. M. Propellants, Explos., Pyrotech. 1997, 22, 249.
28. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
29. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B41, 785.
30. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V. Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A. Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J. Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J. Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R. Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A. Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D. Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G. Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
32. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
33. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
34. Karelson, M. Molecular Descriptors in QSAR/QSPR; John Wiley and Sons: New York, 2000.
35. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. Chem. Soc. Rev. 1995, 279.
36. CODESSA is a quantitative structure/activity relationship (QSAR) program and is the result of a joint effort between Semichem, Inc., and Professors Alan Katrizky (University of Florida) and Mali Karelson (University of Tartu, Estonia) (URL http://www.semichem.com/codessa/index, shtml).
37. Fagley, T. F.; Myers, H. W. J. Am. Chem. Soc. 1954, 76, 6001.
38. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.