Tunneling splittings in predissociated HF dimer

被引:14
作者
Volobuev, Y
Necoechea, WC
Truhlar, DG
机构
[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
[2] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
[3] RUSSIAN ACAD SCI, HIGHER CHEM COLL, MOSCOW, RUSSIA
关键词
D O I
10.1021/jp963328g
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We have calculated converged energies and tunneling splittings of the intramolecular stretching fundamentals and high-frequency, low-frequency combination levels of (HF)(2) on three potential energy surfaces. The resonance states are located against a broad background of continuum states by a moment-based stabilization method. The mean unsigned deviation from experiment for six tunneling splittings on the recently proposed S2 surface and on the BJKKL surface of Bunker et al. are 28% and 24%, respectively, as compared to 41% for the previously available results on the SQSBDE surface of Quack and Suhm. The results for the S2 surface are more accurate for excitation of the hydrogen-bond acceptor mode than for the hydrogen-bond donor mode, whereas those for the BJKKL surface are more accurate for the latter than the former.
引用
收藏
页码:3045 / 3048
页数:4
相关论文
共 57 条
[1]   SYMMETRY CONSIDERATIONS IN QUANTUM TREATMENT OF COLLISIONS BETWEEN 2 DIATOMIC-MOLECULES [J].
ALEXANDER, MH ;
DEPRISTO, AE .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) :2166-2172
[2]   Probing hydrogen bond potentials via combination band spectroscopy: A near infrared study of the geared bend van der Waals stretch intermolecular modes in (HF)(2) [J].
Anderson, DT ;
Davis, S ;
Nesbitt, DJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) :6225-6243
[3]   Hydrogen bond spectroscopy in the near infrared: Out-of-plane torsion and antigeared bend combination bands in (HF)(2) [J].
Anderson, DT ;
Davis, S ;
Nesbitt, DJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (11) :4488-4503
[4]   Molecular clusters: Structure and dynamics of weakly bound systems [J].
Bacic, Z ;
Miller, RE .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :12945-12959
[5]   TUNNELING-ROTATION SPECTRUM OF THE HYDROGEN-FLUORIDE DIMER [J].
BELOV, SP ;
KARYAKIN, EN ;
KOZIN, IN ;
KRUPNOV, AF ;
POLYANSKY, OL ;
TRETYAKOV, MY ;
ZOBOV, NF ;
SUENRAM, RD ;
LAFFERTY, WJ .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 141 (02) :204-222
[6]   THE TRANS-BENDING AND F-F STRETCHING VIBRATIONS OF HF DIMER IN NU-HF=1 - THE INFLUENCE OF INTERMOLECULAR VIBRATIONAL-EXCITATION ON THE PREDISSOCIATION DYNAMICS [J].
BOHAC, EJ ;
MILLER, RE .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (03) :1537-1544
[7]   INITIAL STATE EFFECTS IN THE VIBRATIONAL PREDISSOCIATION OF HYDROGEN-FLUORIDE DIMER [J].
BOHAC, EJ ;
MARSHALL, MD ;
MILLER, RE .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6681-6695
[8]  
BOHM A, 1993, QUANTUM MECH, P517
[9]   AN ABINITIO SEMIRIGID BENDER CALCULATION OF THE ROTATION AND TRANS-TUNNELING SPECTRA OF (HF)2 AND (DF)2 [J].
BUNKER, PR ;
CARRINGTON, T ;
GOMEZ, PC ;
MARSHALL, MD ;
KOFRANEK, M ;
LISCHKA, H ;
KARPFEN, A .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (09) :5154-5159
[10]   AN ABINITIO CALCULATION OF THE STRETCHING ENERGIES FOR THE HF DIMER [J].
BUNKER, PR ;
JENSEN, P ;
KARPFEN, A ;
KOFRANEK, M ;
LISCHKA, H .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (12) :7432-7440