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

共 53 条

[41] Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar [J].

Peterson, Kirk A. ;

Adler, Thomas B. ;

Werner, Hans-Joachim .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (08)

[42] VIBRATIONAL-RELAXATION OF WATER-MOLECULES IN H2O+AR COLLISIONS BETWEEN 200-K AND 1000-K - 001-]020, 020-]010, AND 010-]000 TRANSITIONS [J].

REE, J ;

SHIN, HK .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (09) :6463-6472

[43] Communication: Rotational excitation of interstellar heavy water by hydrogen molecules [J].

Scribano, Yohann ;

Faure, Alexandre ;

Wiesenfeld, Laurent .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (23)

[44] On the long-range and short-range behavior of potentials from reproducing kernel Hilbert space interpolation [J].

Soldán, P ;

Hutson, JM .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (09) :4415-4416

[45] A close coupling study of the bending relaxation of H2O by collision with He [J].

Stoecklin, Thierry ;

David Cabrera-Gonzalez, Lisan ;

Denis-Alpizar, Otoniel ;

Paez-Hernandez, Dayan .

JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (14)

[46] Rigid-Bender Close-Coupling Treatment of the Inelastic Collisions of H2O with para-H2 [J].

Stoecklin, Thierry ;

Denis-Alpizar, Otoniel ;

Clergerie, Alexandre ;

Halvick, Philippe ;

Faure, Alexandre ;

Scribano, Yohann .

JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (27) :5704-5712

[47] Ab initio potential energy surface and predicted rotational spectra for the Ne-H2O complex [J].

Sun, Xueli ;

Hu, Yun ;

Zhu, Hua .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (20)

[48] ACCURATE AB-INITIO POTENTIAL-ENERGY SURFACES OF AR-HF, AR-H2O, AND AR-NH3 [J].

TAO, FM ;

KLEMPERER, W .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (02) :1129-1145

[49] R12-calibrated H2O-H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces [J].

Valiron, Pierre ;

Wernli, Michael ;

Faure, Alexandre ;

Wiesenfeld, Laurent ;

Rist, Claire ;

Kedzuch, Stanislav ;

Noga, Jozef .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (13)

[50] Molpro: a general-purpose quantum chemistry program package [J].

Werner, Hans-Joachim ;

Knowles, Peter J. ;

Knizia, Gerald ;

Manby, Frederick R. ;

Schuetz, Martin .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2012, 2 (02) :242-253

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