Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces

Theoretical Chemistry Accounts

Volumn 114, Issue 4-5, 2005, Pages 333-340

  Yurchenko, Sergei N ^a   Breidung, Jürgen ^a   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Ab initio; BiH3; Local modes; Variational calculations; Vibrational spectra

Indexed keywords

EID: 26444617560     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0687-3     Document Type: Article

References (28)

1. Jerzembeck W, Bürger H, Constantin L, Margulès L, Demaison J, Breidung J, Thiel W (2002) Angew Chem, Int Ed 41:2550
2. Jerzembeck W, Bürger H, Constantin FL, Margulès L, Demaison J (2004) J Mol Spectrosc 226:24
3. Jerzembeck W, Bürger H, Breidung J, Thiel W (2004) J Mol Spectrosc 226:32
4. Jerzembeck W, Bürger H, Hänninen V, Halonen L (2004) J Chem Phys 120:5650
5. Breidung J, Thiel W, Figgen D, Stoll H (2004) J Chem Phys 120:10404
6. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910
7. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157:479
8. Metz B, Stoll H, Dolg M (2000) J Chem Phys 113:2563
9. Kendall RA, Dunning TH, Harrison RJ (1992) J Chem Phys 96:6796
10. Yurchenko SN, Carvajal M, Jensen P, Lin H, Zheng JJ, Thiel W (2005) Mol Phys 103:359
11. Yurchenko SN, Carvajal M, Thiel W, Lin H, Jensen P (2005) Adv Quant Chem 48:209
12. Yurchenko SN, Carvajal M, Lin H, Zheng JJ, Thiel W, Jensen P (2005) J Chem Phys 122:104317
13. Hougen JT, Bunker PR, Johns JWC (1970) J Mol Spectrosc 34:136
14. Lin H, Thiel W, Yurchenko SN, Carvajal M, Jensen P (2002) J Chem Phys 117:11265
15. Schwerdtfeger P, Laakkonen LJ, Pykkö P (1992) J Chem Phys 96:6807
16. Eckart C (1935) Phys Rev 47:552
17. Sayvetz A (1939) J Chem Phys 7:383
18. Botschwina P (1979) Chem Phys 40:33
19. Botschwina P (1982) Chem Phys 68:41
20. Werner H-J, Knowles PJ, MOLPRO, versions 2002.3 and 2002.6, a package of ab initio programs, written with contributions from Amos RD, Bernhardsson A, Berning A Celani P, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Knowles PJ, Korona T, Lindh R, Lloyd AW, McNicholas SJ, Manby FR, Meyer W, Mura ME, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schütz M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Werner H-J
21. Hampel C, Peterson K, Werner H-J (1992) Chem Phys Lett 190:1 and references therein.
22. The program to compute the perturbative triples corrections has been developed by Deegan MJO, Knowles PJ (1994) Chem Phys Lett ibid 227:321
23. Mills IM, Robiette AG (1985) Mol Phys 56:743
24. Halonen L, Robiette AG (1986) J Chem Phys 84:6861
25. Kállay M, Gauss J (2004) J Chem Phys 120:6841
26. Rajamäki T, Kállay M, Noga J, Valiron P, Halonen L (2004) Mol Phys 102:2297
27. Yurchenko SN, Carvajal M, Jensen P, Herregodts F, Huet TR (2003) Chem Phys 290:59
28. Yurchenko SN, Thiel W, Patchkovskii S, Jensen P (2005) Phys Chem Chem Phys 7:573