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

页码：265 / 271

页数：7

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