<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17

Bergner, Andreas; Dolg, Michael; Küchle, Wolfgang; Stoll, Hermann; Preuß, H.

doi:10.1080/00268979300103121

Cited by 2,783 publications

(1,955 citation statements)

References 19 publications

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“…For bromine and iodine, the Stuttgart pseudopotential combinations were altered to give (211111/21111/11/1) and (2111111/1111111/11/1) sets for Br and I, respectively, with basis sets, pseudopotentials, and extra d-and f functions taken from refs. [16], [27], and [28]. In the course of these studies, also some calculations at the MP 2 level were performed including Mulliken population analysis.…”

Section: Methodsmentioning

confidence: 99%

Experimental and theoretical studies of diatomic gold halides

Brown

Schwerdtfeger

Schröder

et al. 2002

J. Am. Soc. Mass Spectrom.

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The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI ϩ , i.e., D 0 (Au-Cl) ϭ 66 Ϯ 3 kcal/mol, D 0 (Au-Br) ϭ 50 Ϯ 5 kcal/mol, as well as the brackets 52 kcal/mol Ͻ D 0 (Au-I) Ͻ 64 kcal/mol and 54 kcal/mol Ͻ D 0 (Au ϩ -I) Ͻ 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides. (J Am Soc Mass Spectrom 2002, 13, 485-492)

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Section: Methodsmentioning

confidence: 99%

Experimental and theoretical studies of diatomic gold halides

Brown

Schwerdtfeger

Schröder

et al. 2002

J. Am. Soc. Mass Spectrom.

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“…The calculations included the Rsubstituents and molecular structures were fully optimized by using a combination of the PBE exchange-correlation functional [52][53][54] with the Ahlrichs' triple-zeta valence basis sets augmented by one set of polarization functions (def-TZVP); 55 for tellurium the corresponding ECP basis set was used. 56 Atomic charges were obtained by performing natural population analysis on optimized structures. 57 All calculations were performed with the Turbomole 5.10 program package.…”

Section: Synthesis Of [(Sep T Bu2)2n][(tep T Bu2)2n] (6bmentioning

confidence: 99%

Experimental and Theoretical Investigations of the Contact Ion Pairs Formed by Reactions of the Anions [(EPR₂)₂N]⁻ (R = ⁱPr, ^tBu; E = S, Se) with the Cations [(TePR₂)₂N]⁺ (R = ⁱPr, ^tBu)

2009

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“…All DFT calculations are performed using the Gaussian 03 program, employing an approach similar to the one used in our previous group II nitrate study [17,[23][24][25][26][27][28][29] [26 -29] and associated basis on the cation. To avoid bias, initial geometry optimizations were begun with nitrate and metal ion separated and randomly oriented, and the respective species were allowed to approach and find equilibrium positions as a result of the optimization process.…”

Section: Dft Geometry and Frequency Calculationsmentioning

confidence: 99%

IRMPD spectroscopy of anionic group II metal nitrate cluster ions

Leavitt

Dain

Steill

et al. 2009

J. Am. Soc. Mass Spectrom.

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Anionic group II metal nitrate clusters of the formula [M 2 (NO 3 ) 5 ] -, where M 2 ϭ Mg 2 , MgCa, Ca 2 , and Sr 2 , are investigated by infrared multiple photon dissociation (IRMPD) spectroscopy to obtain vibrational spectra in the mid-IR region. The IR spectra are dominated by the symmetric and the antisymmetric nitrate stretches, with the latter split into high and low-frequency components due to the distortion of nitrate anion symmetry by interactions with the cation. Density functional theory (DFT) is used to predict geometries and vibrational spectra for comparison to the experimental spectra. Calculations yield two stable isomers: the first one contains two terminal nitrate anions on each cation and a single bridging nitrate ("mono-bridging"), while the second structure features a single terminal nitrate on each cation with three bridging nitrate ligands ("tri-bridging"). The tri-bridging isomer is calculated to be lower in energy than the mono-bridging one for all species. Theoretical spectra of the tri-bridging structure provide a better qualitative match to the experimental infrared spectra of T he combination of ion-trapping mass spectrometers and free-electron lasers tunable through the mid-infrared region of the electromagnetic spectrum have provided invaluable access to the vibrational spectra of discrete, gas-phase metal complexes [1][2][3][4][5][6][7][8][9][10]. It is generally difficult to acquire a conventional linear absorption spectrum of species commonly investigated by mass spectrometry because of the low ion concentrations. However, use of an action spectroscopy approach allows photon absorption to be monitored by measuring fragmentation yields that result from wavelength-specific infrared multiple-photon dissociation (IRMPD) [11][12][13].Using the uranyl (UO 2 2ϩ ) and the europium (Eu 3ϩ ) cations, our group produced the first vibrational spectra of gas-phase metal nitrate anions of the formula [UO 2 (NO 3 ) 3 ] -and [Eu(NO 3 ) 4 ] - [14]. These experiments were carried out at the FOM Institute for Plasma Physics in Nieuwegein, The Netherlands, using the free electron laser for infrared experiments (FELIX). FELIX provides a tunable, high-intensity beam of photons across the mid-IR range to a high-resolution mass spectrometer. The IRMPD spectra of both the uranyl and europium nitrate anions are dominated by the antisymmetric nitrate stretch ( 3 ), which is split into low and high-frequency components corresponding to the O-N-O (O-atoms involved in bonding with the metal), and (non-coordinating) NϭO stretches respectively. Previous studies have shown that the splitting of the 3 (⌬ 3 ) is proportional to the interaction strength between the metal and the nitrate ligands [15,16]. In the uranyl and europium nitrate anions, ⌬ 3 was found to be 264 cm -1 and 273 cm -1 respectively [14].In a later study, IRMPD spectroscopy was used to record vibrational spectra of anionic group II metal nitrate complexes of the formula [M(NO 3 ) 3 ] -where M ϭ Mg 2ϩ , Ca 2ϩ , Sr 2ϩ , and Ba 2ϩ [17]. By observ...

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Ab initio energy-adjusted pseudopotentials for elements of groups 13–17

Cited by 2,783 publications

References 19 publications

Experimental and theoretical studies of diatomic gold halides

Experimental and theoretical studies of diatomic gold halides

Experimental and Theoretical Investigations of the Contact Ion Pairs Formed by Reactions of the Anions [(EPR₂)₂N]⁻ (R = ⁱPr, ^tBu; E = S, Se) with the Cations [(TePR₂)₂N]⁺ (R = ⁱPr, ^tBu)

IRMPD spectroscopy of anionic group II metal nitrate cluster ions

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Ab initio energy-adjusted pseudopotentials for elements of groups 13–17

Cited by 2,783 publications

References 19 publications

Experimental and theoretical studies of diatomic gold halides

Experimental and theoretical studies of diatomic gold halides

Experimental and Theoretical Investigations of the Contact Ion Pairs Formed by Reactions of the Anions [(EPR2)2N]− (R = iPr, tBu; E = S, Se) with the Cations [(TePR2)2N]+ (R = iPr, tBu)

IRMPD spectroscopy of anionic group II metal nitrate cluster ions

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Experimental and Theoretical Investigations of the Contact Ion Pairs Formed by Reactions of the Anions [(EPR₂)₂N]⁻ (R = ⁱPr, ^tBu; E = S, Se) with the Cations [(TePR₂)₂N]⁺ (R = ⁱPr, ^tBu)