A Comparative Study of the Cold Collisions of H2O and D2O with Ne

被引：4

作者：

Garcia-Vazquez, Ricardo Manuel ^{[1
,2
]}

Denis-Alpizar, Otoniel ^{[3
]}

Stoecklin, Thierry ^{[1
]}

机构：

[1] Univ Bordeaux, CNRS, Inst Sci Mol, UMR 5255, F-33405 Talence, France

[2] Univ La Habana, Dept Fis Atom & Molo, Inst Super Tecnol & Ciencias Aplicadas, Plaza Revoluc, Havana 10400, Cuba

[3] Univ Autonoma Chile, Fac Ingn, Grp Invest Fis Aplicada, Inst Ciencias Quim Aplicadas, Santiago 7500912, Chile

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 127卷 / 22期

关键词：

POTENTIAL-ENERGY SURFACE; PREDICTED INFRARED-SPECTRA; 2ND VIRIAL-COEFFICIENT; DER-WAALS COMPLEX; INTERMOLECULAR POTENTIALS; VIBRATIONAL-RELAXATION; INELASTIC-SCATTERING; CROSS-SECTIONS; WATER; AR;

D O I：

10.1021/acs.jpca.3c02086

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：

Thepresent work is dedicated to the first theoretical study ofthe rotationally inelastic collisions of Ne with H2O andits isotopologue D2O in an attempt to analyze the effecton the dynamics of H substitution by deuterium. To this aim two newpotential energy surfaces are developed. Their quality is tested bycomputing the bound states of the complexes and comparing them withthose most recently reported by other teams. System-specific collisionalpropensity rules are inferred for these two systems by analyzing thecomputed state-to-state cross sections at low and higher collisionenergy. The application of the Alexander parity index propensity ruleis also discussed, and the present results are compared with thoseobtained for the collisions with other noble gases.

引用

页码：4838 / 4847

页数：10

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