The structure and energetics of cryolite melts

Theoretical Chemistry Accounts

Volumn 99, Issue 6, 1998, Pages 378-383

  Micov, M ^a   Turi Nagy, L ^b   Tunega, D ^b   Liska M ^b   Perichta, P ^b  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Cryolite; Density functional theory calculation; Ionic melt; Solvation

Indexed keywords

EID: 0032221821     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050351     Document Type: Article

References (13)

1. Gilbert B, Materne T (1990) Appl Spectrosc 44: 299
2. Tixhon E, Robert E, Gilbert B (1994) Appl Spectrosc 48: 1477
3. Ratkje SK, Cyvin SS, Hafskjold B (1993) Appl Spectrosc 47: 375
4. Qiu Z, Xie G (1990) In: Bickert CM (ed) Light metals Minerals, Metals and Materials Society, London, p 325
5. Liška M, Perichta P, Turi Nagy L (1995) J Non-Cryst Solids 192, 193: 301
6. Bock CW, Trachtman M, Mains GJ (1994) J Phys Chem 98: 478
7. Bouyer F, Picard G, Legendre J-J (1995) J Mol Struct (Theochem) 330: 217
8. Salahub DR, Fournier R, Mlynarski P, Papai I, St-Amant A, Ushio J (1991) In: Labanowski J Andzelm J (eds) Density functional methods in chemistry Springer; New York Berlin Heidenberg
9. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL. Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP. Head-Gordon M, Gonzalez C, and Pople JA (1995) Gaussian 94 Revision D.3, Gaussian Inc. Pittsburgh, Pa
10. Perdew JP, Wang Y, (1992) Phys Rev B 45: 13244
11. Böttcher CFJ (1973) In: Theory of electric polarization Elsevier, Amsterdam
12. Becke AD (1993) J Chem Phys 98: 5648
13. Tixhon E, Robert E, Gilbert B (1966) Vibrational spectroscopy 1:91