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

共 50 条

[31] Ab initio calculation of nitrogen oxide dimer structure and its anion-radical
I. I. Zakharov
V. F. Anufrienko
O. I. Zakharova
S. A. Yashnik
Z. R. Ismaguilov
Journal of Structural Chemistry, 2005, 46 : 213 - 219
[32] PHOTOELECTRON SPECTROSCOPY AND AB-INITIO LCAO MO SCF CALCULATIONS ON THIAZYL FLUORIDE
DEKOCK, RL
BREEZE, A
LEMPKA, HJ
LLOYD, DR
COLLINS, GAD
CRUICKSHANK, DW
CHEMICAL PHYSICS LETTERS, 1972, 14 (04) : 525 - +
[33] Challenging High-Level ab initio Rovibrational Spectroscopy: The Nitrous Oxide Molecule
Schroeder, Benjamin
Sebald, Peter
Stein, Christopher
Weser, Oskar
Botschwina, Peter
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2015, 229 (10-12): : 1663 - 1690
[34] High-resolution spectroscopy and Ab initio calculations on HfCl
Ram, RS
Adam, AG
Tsouli, A
Liévin, J
Bernath, PF
JOURNAL OF MOLECULAR SPECTROSCOPY, 2000, 202 (01) : 116 - 130
[35] High-resolution photoelectron spectroscopy and ab initio quantum chemistry
Willitsch, S
Wüest, A
Merkt, F
CHIMIA, 2004, 58 (05) : 281 - 286
[36] The structural and electronic properties of NbSin-/0 (n=3-12) clusters: anion photoelectron spectroscopy and ab initio calculations
Lu, Sheng-Jie
Cao, Guo-Jin
Xu, Xi-Ling
Xu, Hong-Guang
Zheng, Wei-Jun
NANOSCALE, 2016, 8 (47) : 19769 - 19778
[37] Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations
Quoc Tri Tran
Lu, Sheng-Jie
Zhao, Li-Juan
Xu, Xi-Ling
Xu, Hong-Guang
Van Tan Tran
Li, Jun
Zheng, Wei Jun
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (13): : 3374 - 3382
[38] Magnitude and orientation dependence of intermolecular interaction of perfluoropropane dimer studied by high-level ab initio calculations:: Comparison with propane dimer
Tsuzuki, S
Uchimaru, T
Mikami, M
Urata, S
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (20): : 9917 - 9924
[39] The bromide-bromomethyl radical dimer complex: Anion photoelectron spectroscopy and CCSD(T) calculations
Haakansson, Christian T.
Corkish, Timothy R.
Watson, Peter D.
McKinley, Allan J.
Wild, Duncan A.
CHEMICAL PHYSICS LETTERS, 2020, 761
[40] Electron binding energies of aqueous alkali and halide ions: EUV photoelectron spectroscopy of liquid solutions and combined ab initio and molecular dynamics calculations
Winter, B
Weber, R
Hertel, IV
Faubel, M
Jungwirth, P
Brown, EC
Bradforth, SE
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (19) : 7203 - 7214

← 1 2 3 4 5 →