AN IMPROVED HE-CO INTERACTION POTENTIAL FROM A MULTIPROPERTY ANALYSIS

被引：30

作者：

GIANTURCO, FA

SANNA, N

SERNAMOLINERA, S

机构：

[1] Department of Chemistry, The University of Rome, Città Universitaria, Rome

[2] Madrid, 28030

[3] C.A.S.P.U.R, Città Universitaria, Rome

来源：

MOLECULAR PHYSICS | 1994年 / 81卷 / 02期

关键词：

D O I：

10.1080/00268979400100281

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：

Following previous tests of the existing potential energy surface (PES) for the He-CO gaseous mixture (F. A. Gianturco, N. Sanna and S. Serna, 1993, J. Chem. Phys., 98, 3833) that used quantum and classical calculations of several non-equilibrium properties, the present work modifies specific parts of that interaction in order to improve agreement with experimental diffusion and viscosity coefficients while leaving unaltered the existing good accord with molecular beam data. It is finally shown that the modified PES thus obtained agrees very well with existing experimental data and provides the best available description of the interaction potential for the title system.

引用

页码：421 / 446

页数：26

共 27 条

[1] STATE-TO-STATE ROTATIONAL PHASE COHERENCE EFFECT ON THE VIBRATION-ROTATION BAND SHAPE - AN ACCURATE QUANTUM CALCULATION FOR CO-HE [J].