Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH plus He system

被引:13
作者
Bodo, E
Gianturco, FA
Martinazzo, R
Paesani, F
Raimondi, M
机构
[1] Univ Rome, Dept Chem, I-00185 Rome, Italy
[2] Univ Milan, CNR CTR CSR SRC, Dept Phys Chem & Electrochem, Milan, Italy
关键词
D O I
10.1063/1.1311801
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
Recent calculations on the rigid rotor surface for the LiH-He interaction [B. K. Taylor and R. J. Hinde, J. Chem. Phys. 111, 973 (1999)] surmised that the well depth and anisotropy of the new surface differ substantially from the latest valence bond calculations for the same system [F. A. Gianturco, S. Kumar, S. K. Pathak, M. Raimondi, M. Sironi, J. Gerratt, and D. L. Cooper, Chem. Phys. 215, 227 (1997)]. We examine in detail the performance of both these potential energy surfaces once employed to generate quantum observables which can be compared with experiments. Our computations clearly show that the two surfaces exhibit small differences in their short-range repulsive anisotropy and larger differences in well depths. The latter however cannot be assessed as yet from existing experiments. The different behavior of their wells in supporting van der Waals bound states is also examined and spectroscopic experiments are suggested for detecting possible transitions between such states. (C) 2000 American Institute of Physics. [S0021- 9606(00)00341-X].
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收藏
页码:11071 / 11078
页数:8
相关论文
共 31 条
[1]   THE THEORY OF SCATTERING BY A RIGID ROTATOR [J].
ARTHURS, AM ;
DALGARNO, A .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 256 (1287) :540-551
[2]   Vibrational heating efficiency of LiH molecules in collision with He atoms [J].
Bodo, E ;
Kumar, S ;
Gianturco, FA ;
Famulari, A ;
Raimondi, M ;
Sironi, M .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (47) :9390-9398
[3]   Interaction anisotropy and quantum dynamics for vibrationally inelastic collisions of LiH(1Σ) with He(1S) [J].
Bodo, E ;
Buonomo, E ;
Gianturco, FA ;
Kumar, S ;
Famulari, A ;
Raimondi, M ;
Sironi, M .
CHEMICAL PHYSICS, 1998, 237 (03) :315-331
[4]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[5]   INFRARED SPECTRA OF HIGHLY COMPRESSED GAS MIXTURES OF TYPE HCL+X . A THEORETICAL STUDY [J].
BRATOZ, S ;
MARTIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (03) :1051-&
[6]   THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].
BUCKINGHAM, AD ;
FOWLER, PW ;
HUTSON, JM .
CHEMICAL REVIEWS, 1988, 88 (06) :963-988
[7]   WEAK-INTERACTIONS BETWEEN SMALL SYSTEMS - MODELS FOR STUDYING THE NATURE OF INTERMOLECULAR FORCES AND CHALLENGING PROBLEMS FOR ABINITIO CALCULATIONS [J].
CHALASINSKI, G ;
GUTOWSKI, M .
CHEMICAL REVIEWS, 1988, 88 (06) :943-962
[8]  
COOPER DL, 1987, ADV CHEM PHYS, V69, P319
[9]   ROTATIONALLY INELASTIC-COLLISIONS OF LIH WITH HE .3. EXPERIMENTAL-DETERMINATION OF STATE-TO-STATE CROSS-SECTIONS [J].
DAGDIGIAN, PJ ;
WILCOMB, BE .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (12) :6462-6465
[10]   LIH STATE-TO-STATE ROTATIONALLY INELASTIC CROSS-SECTIONS IN COLLISIONS WITH HCL AND DCL [J].
DAGDIGIAN, PJ ;
WILCOMB, BE ;
ALEXANDER, MH .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1670-1682