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 37 条

[31] HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
Ziogos, Orestis George
Kubas, Adam
Futera, Zdenek
Xie, Weiwei
Elstner, Marcus
Blumberger, Jochen
JOURNAL OF CHEMICAL PHYSICS, 2021, 155 (23)
[32] Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
Kubas, Adam
Gajdos, Fruzsina
Heck, Alexander
Oberhofer, Harald
Elstner, Marcus
Blumberger, Jochen
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (22) : 14342 - 14354
[33] Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations
Panda, Aditya N.
Plasse, Felix
Aquino, Adelia J. A.
Burghardt, Irene
Lischka, Hans
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (10) : 2181 - 2189
[34] Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces
Sergei N. Yurchenko
Jürgen Breidung
Walter Thiel
Theoretical Chemistry Accounts, 2005, 114 : 333 - 340
[35] High-Level Ab Initio Calculations on HGeCl and the Equilibrium Geometry of the (A)over-tilde1A" State Derived from Franck-Condon Analysis of the Single-Vibronic-Level Emission Spectra of HGeCl and DGeCl
Mok, Daniel K. W.
Chau, Foo-Tim
Lee, Edmond P. F.
Dyke, John M.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (03) : 476 - 491
[36] High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH-)
Botschwina, Peter
Oswald, Rainer
Knizia, Gerald
Werner, Hans-Joachirn
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2009, 223 (4-5): : 447 - 460
[37] Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement
Heim, Zachary N.
Amberger, Brent K.
Esselman, Brian J.
Stanton, John F.
Woods, R. Claude
McMahon, Robert J.
JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (10)

← 1 2 3 4 →