The most stable isomer of H2C4-(OCS)2 van der Waals complex: Theory and experiment agree on a structure with C2 symmetry

被引：3

作者：

Barclay, A. J. ^{[1
]}

Charmet, A. Pietropolli ^{[2
]}

Moazzen-Ahmadi, N. ^{[1
]}

机构：

[1] Univ Calgary, Dept Phys & Astron, 2500 Univ Dr North West, Calgary, AB 2500, Canada

[2] Univ Ca Foscari Venezia, Dipartimento Sci Mol & Nanosistemi, Via Torino 155, I-30172 Venice, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 731卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

H2C4-(OCS)(2) complex; Infrared; Trimer; Supersonic jet; Spectrum; Structure; BASIS-SETS; ROTATIONAL SPECTRUM; MICROWAVE-SPECTRUM; INFRARED-SPECTRUM; ACCURATE; APPROXIMATION; SPECTROSCOPY; PARAMETERS; POLAR; DFT;

D O I：

10.1016/j.cplett.2019.136610

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 report the infrared spectrum of H2C4-(OCS)(2) trimer in the region of the nu(1) fundamental vibration of the OCS monomer. The van der Waals complexes are generated in a supersonic slit-jet apparatus and probed using a rapid-scan tunable diode laser. Both H2C4-(OCS)(2) and D2C4-(OCS)(2) are studied. Analysis of their spectra establishes that the trimer has C-2 point group symmetry. Theoretical calculations performed to find stationary points on the potential energy surface confirm that the observed structure is the most stable form. The experimental rotational parameters are in very good agreement with those computed using double hybrid functionals.

引用

页数：5

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