Theoretical investigation on the GaH molecule and its positive ion

Theoretical Chemistry Accounts

Volumn 99, Issue 2, 1998, Pages 88-94

  Mochizuki, Yuji ^a   Tanaka, Kiyoshi ^b  

^a NEC CORPORATION   (Japan)

^b UNIVERSITY OF ELECTRO COMMUNICATIONS   (Japan)

Author keywords

3d semi core electrons; Coupled pair approximation; Gallium monohydride; Lonization potential; Size consistency

Indexed keywords

EID: 0032381786     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050308     Document Type: Article

References (34)

1. Huzinaga S, Andzelm J, Klobukowski M, Radzio-Andzelm E, Sakai Y, Tatewaki H (1984) Gaussian basis for molecular calculations. Elsevier, Amsterdam
2. Richards CA, Yamaguchi Y, Kim SJ, Schaefer HF (1996) J Chem Phys 104:8516
3. Northrup JE, Neugebauer J (1996) Phys Rev B 53:10477
4. Pettersson LGM, Langhoff SR (1986) J Chem Phys 85:3130
5. Dobbs KD, Hehre WJ (1986) J Comp Chem 7:359
6. Balasubramanian K (1989) J Mol Spectrosc 134:412
7. Balasubramanian K (1989) Chem Phys Lett 164:231
8. Binning RC, Curtiss LA (1990) J Comp Chem 11:1206
9. Schwerdtfeger P, Heath GA, Dolg M, Bennett MA (1992) J Am Chem Soc 114:7518
10. Schwerdtfeger P, Ischtwan J (1994) J Mol Struct (Theochem) 306:9
11. Pullumbi P, Mijoule C, Manceron L, Bouteiller Y (1994) Chem Phys 185:13
12. Huber KP, Herzberg G (1979) Constants of diatomic molecules, molecular spectra and molecular structure, vol. 4. Van Nostrand, New York
13. Ginter ML, Innes KK (1961) J Mol Spectrosc 7:64
14. Gutowski G, Roberson M, Rusho J, Nichols J, Simons J (1993) J Chem Phys 99:2601
15. Tanaka K, Sakai T, Terashima H (1989) Theor Chim Acta 76:213
16. Sakai T, Tanaka K (1993) Theor Chim Acta 85:451
17. Tanaka K, Mochizuki Y (in press) Theor Chem Ace
18. Shäfer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571
19. Moore CE (1971) Tables of atomic energy levels. Vol. 1 Natl Stand Ref Data Sar, Washington DC 35
20. Almlöf J, Taylor PR (1987) J Chem Phys 86:4070
21. Dunning TH (1989) J Chem Phys 90:1007
22. Woon DE, Dunning TH (1993) J Chem Phys 98:1358
23. The numerical data of [8s6p2d] basis for Ga [18] and [3p2d] polarization functions for H [21-22] were down-loaded from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0 (http://www.emsl.pnl.gov: 2080/forms/ basisform.html), as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest National Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Please contact Drs. D. Feller, K. Schuchardt or D. Jones for further information.
24. McLean AD, Yoshimine M, Lengsfield BH, Bagus PS, Liu B (1990) In: Clementi E (ed), Modern techniques in computational chemistry: MOTTECC-90, ESCOM Science publishers B. V. Netherland, P508
25. Lengsfield BH (1980) J Chem Phys 73:382
26. Lengsfield BH, Liu B (1981) J Chem Phys 75:478
27. Liu B, Yoshimine M (1981) J Chem Phys 74:612
28. Langhoff SR, Davidson ER (1974) Int J Quantum Chem 8:61
29. Ahlrichs R, Scharf P, Ehrhardt C (1985) J Chem Phys 82:890
30. Roos B (1992) In: Roos B (ed) Lecture notes in quantum chemistry 58. Springer, Berlin Heidelberg New York, p 177
31. Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys 87:5968
32. Olson RE, Saxon RP, Liu B (1981) J Chem Phys 74:4216
33. Fuentealba P, Preuss H, Stoll H, Von Szentpaly L (1982) Chem Phys Lett 89:418
34. Lee TJ, Rendell AP, Taylor PR (1990) J Phys Chem 94:5463