A new potential energy surface for He-H2CO

被引：7

作者：

Wheeler, MD ^{[1
]}

Ellis, AM ^{[1
]}

机构：

[1] Univ Leicester, Dept Chem, Leicester LE1 7RH, Leics, England

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(03)00731-0

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：

The intermolecular potential energy surface (PES) for He-H2CO has been calculated using the CCSD(T) method. A basis set extrapolation procedure was employed to estimate the complete basis set limit, For comparison, analogous calculations were also carried out on He-CO. Three minima were identified for He-H2CO, all arising from planar structures of the complex. The global minimum corresponds to an approximately T-shaped arrangement of the helium atom with respect to the CO bond. A well depth of 59.5 cm(-1) was obtained for the global minimum, more than double that reported in an earlier ab initio study of He-H2CO. The implications of this new PES for spectroscopic studies of He-H2CO and for understanding He + H2CO scattering processes is discussed. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：392 / 399

页数：8

共 34 条

[21] Theoretical and experimental investigation of pressure broadening and line shift of carbon monoxide in collision with hydrogen between 8 and 600 K [J].

Mengel, M ;

Flatin, DC ;

De Lucia, FC .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (09) :4069-4075

[22] Helium and hydrogen induced rotational relaxation of H2CO observed at temperatures of the interstellar medium [J].

Mengel, M ;

De Lucia, FC .

ASTROPHYSICAL JOURNAL, 2000, 543 (01) :271-274

[23] DETERMINATION OF THE STRUCTURE OF AR H2CO [J].

NOVICK, SE .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (10) :7506-7509

[24] FORMALDEHYDE ABSORPTION IN DARK NEBULAE [J].

PALMER, P ;

ZUCKERMAN, B ;

BUHL, D ;

SNYDER, LE .

ASTROPHYSICAL JOURNAL, 1969, 156 (3P2) :L147-+

[25]

PATEL K, IN PRESS J CHEM PHYS

[26] Rovibrational structure of the Ar-CO complex based on a novel three-dimensional ab initio potential [J].

Pedersen, TB ;

Cacheiro, JL ;

Fernández, B ;

Koch, H .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (14) :6562-6572

[27] AB-INITIO STUDY OF THE H2CO-AR COMPLEX [J].

SADLEJ, J ;

SZCZESNIAK, MM ;

CHALASINSKI, G .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5211-5218

[28] Detection of the millimeter wave spectra of the weakly bound complexes 3He-CO and 4He-CO [J].

Surin, LA ;

Roth, DA ;

Pak, I ;

Dumesh, BS ;

Lewen, F ;

Winnewisser, G .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (09) :4064-4068

[29]

TAGAKI K, 1963, J PHYS SOC JPN, V18, P1174

[30] INTERSTELLAR FORMALDEHYDE .1. COLLISIONAL PUMPING MECHANISM FOR ANOMALOUS 6-CENTIMETER ABSORPTION [J].

THADDEUS, P .

ASTROPHYSICAL JOURNAL, 1972, 173 (02) :317-&

← 1 2 3 4 →