Anion Photoelectron Spectroscopy and High Level Ab Initio Calculations of the Halide-Nitric Oxide Dimer Complexes

被引：1
|
作者：
Lapere, Kim M. L. [1 ,2 ]
McKinley, Allan J. [1 ]
Wild, Duncan [1 ]
机构：
[1] Univ Western Australia, Sch Mol Sci, Chem, M310,35 Stirling Hwy, Crawley, WA 6009, Australia
[2] UNSW, Sch Chem, Sydney, NSW 2032, Australia
来源：
AUSTRALIAN JOURNAL OF CHEMISTRY | 2018年 / 71卷 / 04期
基金：
澳大利亚研究理事会;
关键词：
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; QUADRUPOLE COUPLING-COEFFICIENTS; NITROSYL CHLORIDE; VIBRATIONAL-SPECTRA; MICROWAVE-SPECTRUM; FORCE-CONSTANTS; THERMODYNAMIC PROPERTIES; ABSORPTION-SPECTRUM; ATOMS ALUMINUM;
D O I：
10.1071/CH17581
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Anion photoelectron spectra are presented for gas phase complexes formed between halide anions and nitric oxide, X-center dot center dot center dot NO where X- = Cl-, Br-, and I-. Electron binding energies are experimentally determined to be 3.82, 3.51, and 3.17 eV. Results from CCSD(T)/aug-cc-pVTZ calculations are presented for the anion species, whereby a single minimum of Cs symmetry is predicted. Binding energies ( D0) of 15.3, 13.3, and 11.7 kJ mol(-1) are predicted from complete basis set limit extrapolation, and are found to be in line with previous experimental studies.
引用
收藏
页码：265 / 271
页数：7
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