Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4

Journal of Molecular Modeling

Volumn 11, Issue 4-5, 2005, Pages 330-334

  Díaz, Cesar Carlos ^a   Kaplan, Ilya G ^a   Roszak, Szczepan ^b  

^a INSTITUTO DE INVESTIGACIONES EN MATERIALES   (Mexico)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Chemical bonding; Clusters; Electron affinity; Intermolecular forces; Magnesium and beryllium; Orbital population

Indexed keywords

ALKALINE EARTH METAL; ANION; BERYLLIUM; MAGNESIUM; TETRAMER;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL ANALYSIS; CONTROLLED STUDY; DECOMPOSITION; ELECTRON; ENERGY; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; THEORETICAL STUDY;

BERYLLIUM; ELECTRONS; MAGNESIUM; METALS, ALKALINE EARTH; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 27844559707     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00894-005-0251-z     Document Type: Article

References (24)

1. Kaplan IG, Roszak S, Leszczynski J (2000) J Chem Phys 113:6245-6252 10.1063/1.1287835
2. Kaplan IG, Hernández-Cobos J, Ortega-Blake I, Novaro O (1996) Phys Rev A 53:2493-2500 10.1103/PhysRevA.53.2493
3. Kaplan IG, Roszak S, Leszczynski J (2001) Adv Quant Chem 40:257-278 full_text 10.1016/S0065-3276(01)40020-7
4. Kaplan IG, Dolgounitcheva O, Watts JD, Ortiz JV (2002) J Chem Phys 117:3687-3693 10.1063/1.1494801
5. Kaplan IG, Diaz CC (2005) Int J Quantum Chem (in press)
6. IG Kaplan 1986 Theory of molecular interactions Elsevier Amsterdam Oxford NewYork Tokyo
7. Gutsev GL, Adamowicz L (1995) J Chem Phys 102:9309-9314 10.1063/1.468797
8. Ziegler T, Gutsev GL (1992) J Chem Phys 96:7623-7632 10.1063/1.462415
9. Babcock LM, Streit JF (1981) J Chem Phys 75:3864-3870 10.1063/1.442542
10. Gutsev GL, Les A, Adamowicz L (1994) J Chem Phys 100:8925-8933 10.1063/ 1.466697
11. Acioli PH, Jellinek J (2002) Phys Rev Lett 89:213402/1-13402/4 10.1103/ PhysRevLett.89.213402
12. Jellinek J, Acioli PH (2002) J Phys Chem A106:10919-10925 10.1021/ jp020887g
13. Acioli PH, Jellinek J (2003) Eur Phys J D 24:27-32 1:CAS:528:DC%2BD3sXntFeiu7k%3D
14. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, Revision B.04. Gaussian Inc Pittsburgh, PA, USA
15. Dunning TH Jr, Peterson KA, van Mourik T (2003) In: Guberman SL (ed) Calculation of electron affinities. A roadmap in dissociative recombination of molecular ions with electrons. Kluver Academic Press, New York, pp 415-427
16. Woon DE, Dunning Jr TH (1993) J Chem Phys 98:1358-1371 10.1063/1.464303
17. Woon DE, Dunning TH Jr (1995) J Chem Phys 103:4572-4585 10.1063/1.470645
18. aug-cc-pVQZ exponents and coefficients for Be and Mg were taken from the NWChem website, http://www.emsl.pnl.gov/forms/basisform.html
19. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899-926 10.1021/ cr00088a005
20. Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503-506 10.1016/0009-2614(88)85250-3
21. JB Foresman AE Frisch 1996 Exploring chemistry with electron structure methods 2nd edn. Gaussian Inc. Pittsburgh PA USA 220
22. Koopmans T (1934) Physica (Amsterdam) 1:104-113 10.1016/ S0031-8914(34)90011-2
23. Lõwdin PO (1959) Adv Chem Phys 2:207-322
24. Simon J, Jordan KD (1987) Chem Rev 87:535-555 10.1021/cr00079a004