摘要Molecular dissociation energies of 10 electronic states of alkali molecules of KH,7LiD, 7LiH, 6LiH, NaK, NaLi and NaRb are studied using the highest three accurate vibrational energies of each electronic state, and an improved parameter-free analytical formula which is obtained starting from the LeRoy--Bernstein vibrational energy expression near the dissociation limit. The results show that as long as the highest three vibrational energies are accurate, the current analytical formula will give accurate theoretical dissociation energies Detheory, which are in excellent agreement with the experimental dissociation energies Deexpt.
Abstract：Molecular dissociation energies of 10 electronic states of alkali molecules of KH,7LiD, 7LiH, 6LiH, NaK, NaLi and NaRb are studied using the highest three accurate vibrational energies of each electronic state, and an improved parameter-free analytical formula which is obtained starting from the LeRoy--Bernstein vibrational energy expression near the dissociation limit. The results show that as long as the highest three vibrational energies are accurate, the current analytical formula will give accurate theoretical dissociation energies Detheory, which are in excellent agreement with the experimental dissociation energies Deexpt.
[1] Herzeberg G 1953 Molecular Spectra and MolecularStructure: Spectra of Diatomic Molecules (New York: VanNostrand-Reinhold) vol 1 [2] Kolos W and Rychlewski J 1993 J. Chem. Phys. 98 3960 [3] Li Z, Tao F M and Pan Y K 1996 Int. J. QuantumChem. 57 207 [4] Merchan M, Pou-Amerigo R and Roos B 1996 Chem.Phys. Lett. 252 405 [5] Bednarska V, Jackowska I, W Jastrzebski et al 1998 J. Mol. Spectrosc. 189 244 [6] Pashov A, Jastrzebski W and Kowalczyk P 1998 Chem.Phys. Lett. 292 615 [7] Grochola A, Jastrzebski W, Kowalczyk P et al 2003 Chem. Phys. Lett. 372 173 [8] Jastrzebski W, Kowalczyk P, Camacho J J et al 2001 Spectrosc. Acta A 57 1829 [9] Grochola A, Jastrzebski W, Kowalczyk P et al 2004 Chem. Phys. Lett. 394 383 [10] Nadyak R, Jastrzebski W and Kowalczyk P 2002 Chem.Phys. Lett. 353 414 [11] Zhang Y P, Cheng C H, Kim J T, Stanojevic J and Eyler EE 2004 Phys. Rev. Lett. 92 203003 [12] Zhang Y P, Gan C L, song J P, Yu X J et al 2005 Chin. Phys. Lett. 22 1114 [13] Birge R T and Sponer H 1926 Phys. Rev. 28259 [14] Harrison H and Bernstein R B 1963 J. Chem. Phys. 38 2135 [15] LeRoy R J and Bernstein R B 1970 J. Chem. Phys. 52 3869 [16] LeRoy R J and Bernstein R B 1971 J. Mol.Spectrosc. 37 109 [17] Sun W, Hou S, Feng H et al 2002 J. Mol.Spectrosc. 215 93 [18] Stwalley W C, Zemke W T and Yang S C 1991 J. Phys.Chem. Ref. Data 20 153 [19] Kato H, Sakano M, Yoshie N et al 1990 J. Chem.Phys. 93 2228 [20] Stwalley W C and Zemke W T 1993 J. Phys. Chem.Ref. Data 22 87 [21] Kowalczyk P 1989 J. Mol. Spectrosc. 136 1 [22] Ferber R, Pazyuk E A, Stolyarov A V et al 2000 J.Chem. Phys. 112 5740 [23] Engelke F, Ennen G and Meiwes K H 1982 Chem.Phys. 66 391 [24] Fellows C E 1989 J. Mol. Spectrosc. 136 369 [25] Kasahara S, Ebi T, Tanimura M et al 1996 J. Chem.Phys. 105 1341 [26] Jeung G H, Daudey J P and Malrieu J P 1996 Chem.Phys. Lett. 94 300 [27] Stevens W J, Konowalow D D and Ratcliff L B 1984 J. Chem. Phys. 80 1215 [28] Zemke W T and Stwalley W C 2001 J. Chem. Phys. 114 10811
2008, Vol. 25 
