Scaled perturbation theory for weak intermolecular forces: the helium dimer

被引:10
作者
Hodges, MP [1 ]
Wheatley, RJ [1 ]
机构
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 591卷
基金
英国工程与自然科学研究理事会;
关键词
helium dimer; van der Waals; perturbation theory; basis sets;
D O I
10.1016/S0166-1280(02)00211-7
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 apply scaled perturbation theory to calculate the potential energy curve of the helium dimer. Particular emphasis is placed on the computationally efficient determination of the exchange-repulsion and dispersion components of the interaction energy, and improving the quality of basis sets Which are commonly used to study weak interactions. Our best estimate of the well depth, -11.03 K, is obtained from a potential constructed using no adjustable parameters, and is in excellent agreement with recent benchmark ab initio, molecular orbital and quantum Monte Carlo results. Our methodology is suitable for studying much larger systems. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:67 / 76
页数:10
相关论文
共 27 条
[1]   An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. II [J].
Anderson, JB .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (10) :4546-4548
[2]   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-&
[4]   CORRELATED FREQUENCY-DEPENDENT POLARIZABILITIES AND DISPERSION COEFFICIENTS IN THE TIME-DEPENDENT 2ND-ORDER MOLLER-PLESSET APPROXIMATION [J].
HATTIG, C ;
HESS, BA .
CHEMICAL PHYSICS LETTERS, 1995, 233 (04) :359-370
[5]   MATRIX-ELEMENTS BETWEEN DETERMINANTAL WAVEFUNCTIONS OF NON-ORTHOGONAL ORBITALS [J].
HAYES, IC ;
STONE, AJ .
MOLECULAR PHYSICS, 1984, 53 (01) :69-82
[6]   AN INTERMOLECULAR PERTURBATION-THEORY FOR THE REGION OF MODERATE OVERLAP [J].
HAYES, IC ;
STONE, AJ .
MOLECULAR PHYSICS, 1984, 53 (01) :83-105
[7]   Application of the overlap model to calculating correlated exchange energies [J].
Hodges, MP ;
Wheatley, RJ .
CHEMICAL PHYSICS LETTERS, 2000, 326 (3-4) :263-268
[8]   Intermolecular potential and second virial coefficient of the water-helium complex [J].
Hodges, MP ;
Wheatley, RJ ;
Harvey, AH .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (04) :1397-1405
[9]   Intermolecular potential for the interaction of helium with ammonia [J].
Hodges, MP ;
Wheatley, RJ .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (20) :8836-8843
[10]   Ab initio values of the thermophysical properties of helium as standards [J].
Hurly, JJ ;
Moldover, MR .
JOURNAL OF RESEARCH OF THE NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY, 2000, 105 (05) :667-688