The structure and quantum chemical study of the potassium chloride

Journal of Molecular Structure: THEOCHEM

Volumn 714, Issue 2-3, 2005, Pages 175-178

  Trzesowska, Agata ^a   Kruszynski, Rafal ^a  

^a LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Natural bond orbital analysis; Periodic boundary conditions; Potassium chloride structure

Indexed keywords

POTASSIUM CHLORIDE;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE; ENERGY; QUANTUM CHEMISTRY; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 15944422549     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.11.006     Document Type: Article

References (19)

1. J.T. Smith, A.V. Kudelsky, I.N. Ryabov, R.H. Hadderingh, and A.A. Bulgakov Sci. Total Environ. 305 2003 217 (11)
2. M. Ahtee Ann. Acad. Sci. Fenn. Ser. A6: Phys. 313 1969 1
3. W.T. Barrett, and W.E. Wallace J. Am. Chem. Soc. 76 1954 366
4. P. Cortona Phys. Rev. Ser. 3. B - Condens. Matter 46 1992 2008
5. H. Ott Z. Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 63 1926 222
6. L.D. Livshits, Y.N. Ryabibin, and L.V. Larinov Zhurnal Tekhnicheskoi Fiziki 39 1969 1115
7. C.E. Weir, and G.J. Piermarini J. Res. Nat. Bur. Stand., Sect. A. Phys. Chem. 68 1964 105
8. G. Will Fortschritte der Mineralogie 59 1981 31
9. X-RED. Version 1.18. STOE & Cie GmbH, Darmstadt, Germany, 1999.
10. G.M. Sheldrick Acta Cryst., A 46 1990 467
11. G.M. Sheldrick SHELXL97 Program for the Solution and Refinement of Crystal Structures 1997 University of Göttingen Germany
12. G.M. Sheldrick SHELXTL: release 4.1 for Siemens Crystallographic Research Systems 1990
13. A.E. Reed, L.A. Curtis, and F.A. Weinhold Chem. Rev. 88 1988 899
14. J.P. Foster, and F.A. Weinhold J. Am. Chem. Soc. 102 1980 7211
15. A.E. Reed, and F.A. Weinhold J. Chem. Phys. 83 1985 1736
16. R.F.W. Bader Atoms in Molecules, A Quantum Theory 1990 Oxford University Press Oxford
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, gaussian 03, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 2003.
18. C.J. Cramer Essential of Computational Chemistry, Theories and Models 2002 Wiley West Sussex
19. Y. Luo, P. Selvam, Y. Ito, A. Endou, M. Kubo, and A. Miyamoto J. Organomet. Chem. 679 2003 84