Ab initio calculations with effective core potentials on trivalent lanthanide-terpyridine complexes

Theoretical Chemistry Accounts

Volumn 104, Issue 3-4, 2000, Pages 280-283

  Rabbe, C ^a   Mikhalko, V ^a,b   Dognon, J P ^a  

^a DCC/DRRV/SEMP/LCTS ^*  (France)

^b RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

Author keywords

Lanthanides complexes; Pseudopotentials

Indexed keywords

EID: 0034370954     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000119     Document Type: Article

References (14)

1. OECD (1999) Actinide and fission product partitioning and transmutation. Status and Assessment Report
2. OECD (1999) Actinide and fission product partitioning and transmutation. Proceedings of the 5th International Information Exchange Meeting, 25-27 November 1998, Mol, Belgium
3. Nash KL (1993) Solvent Extr Ion Exch 11: 729
4. 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, Pople JA (1995) Gaussian 94, revision E.1 Gaussian, Pittsburgh, P
5. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Jr Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, revision A.7 Gaussian, Pittsburg, P
6. (a) Dolg M, Stoll H, Savin A, Preuss H (1989) Theor Chim Acta 75: 173;
7. (b) Dolg M, Stoll H, Preuss H (1993) Theor Chim Acta 85: 441
8. Hay PJ, Wadt WR (1985) J Chem Phys 82: 299
9. Ross RB, Powers JM, Atashroo T, Ermler WC, LaJohn LA, Christiansen PA (1990) J Chem Phys 93: 6654
10. Stevens WJ, Krauss M, Basch H, Jasien PG (1992) Can J Chem 70: 612
11. Boys SF, Bernardi F (1970) Mol Phys 19: 553
12. Kepert CJ, Weimin L, Skelton BW, White AH (1994) Aust J Chem 47: 365
13. Tsuchiya T, Taketsugu T, Nakano H, Hirao K (1999) J Mol Struct 461-462: 203
14. Lanza G, Fragalà IL (1998) J Phys Chem A 102: 7990