High Temperature Chemistry: Stabilities and Structures of High Temperature Species
journal
October 1970
High Temperature Chemistry: Modern Research and New Frontiers
journal
October 1976
High-Wattage High-Density Line Spectra Metal Halide Lamp
journal
April 1972
Kinetics of metastable excited state products in a beam–gas chemiluminescent reaction
journal
January 1977
Spectroscopic studies of the products of reactions of yttrium and scandium atoms with halogen molecules. I. The origin of chemiluminescence
journal
November 1980
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
journal
April 2012
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal
January 2012
Chemiluminescence spectra of ScO and YO: Observation and analysis of the A ′ 2 Δ–X 2 Σ+ band system
journal
October 1976
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal
February 1982
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
journal
June 1993
Molpro: a general-purpose quantum chemistry program package: Molpro
Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
journal
July 2011
The Molpro quantum chemistry package
journal
April 2020
Density‐functional thermochemistry. III. The role of exact exchange
journal
April 1993
Density Functional Theory of Electronic Structure
journal
January 1996
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements
journal
December 2003
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
journal
August 2005
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
journal
March 2007
Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
journal
October 2001
Quantum electrodynamical corrections to the fine structure of helium
journal
January 1974
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal
January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal
May 1992
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal
January 1993
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
journal
April 1999
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal
January 2001
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal
December 2002
Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton †
journal
November 2007
Correlation consistent basis sets for lanthanides: The atoms La–Lu
journal
August 2016
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal
December 2006
Correlation consistent basis sets for actinides. I. The Th and U atoms
journal
February 2015
Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets
journal
November 2010
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal
May 1994
Ab initio total atomization energies of small molecules — towards the basis set limit
journal
September 1996
Extended benchmark studies of coupled cluster theory through triple excitations
journal
August 2001
Handbook of Basic Atomic Spectroscopic Data
journal
December 2005
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal
May 1980
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
journal
February 1981
First principles study of the diatomic charged fluorides MF±, M=Sc, Ti, V, Cr, and Mn
journal
February 2005
Second-order perturbation theory with a CASSCF reference function
journal
July 1990
Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal
January 1992
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal
September 2004
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
journal
November 2000
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal
January 1997
Molecular Spectra and Molecular Structure
book
January 1979
Thermochemical properties of the gaseous scandium, yttrium, and lanthanum fluorides
journal
March 1995
Electronic States of Scandium Monoiodide
journal
October 1997
The pure rotational spectra of the lanthanum monohalides, LaF, LaCl, LaBr, LaI
journal
April 2003
Near infrared laser spectroscopy of ScBr: The e3Δ – a3Δ and d3Φ – a3Δ systems
journal
October 2012
Mass Spectrometry at High Temperatures. XVIII. The Stabilities of the Mono‐ and Difluorides of Scandium and Yttrium
journal
November 1967
The spectra of YF+ and YF molecules in the 3400–3700 Å region
journal
October 1976
Rotational analysis of the 3Φ-3Δ system of yttrium monofluoride
journal
October 1977
Low-Lying Electronic States of the ScF Molecule: Energies of the a3Δ, b3Π, and A1Δ States
journal
December 1993
Theoretical study of the scandium and yttrium halides
journal
July 1988
A comparative study of the bond strengths of the second row transition metal hydrides, fluorides, and chlorides
journal
August 1993
Theoretical electronic structure of the lowest-lying states of the LaF molecule
journal
August 2002
Theoretical electronic structure of the lowest-lying states of the LaI molecule
journal
September 2003
Theoretical electronic structure of the lowest-lying states of the YI molecule
journal
January 2005
Theoretical structure of the low lying electronic states of yttrium fluoride YF
journal
August 2005
Electronic structures and chemical bonding in 4d transition metal monohalides
journal
January 2007
Theoretical structure of the low-laying electronic states of the molecule YBr
journal
January 2006
Theoretical electronic structure of the molecule ScBr
journal
January 2007
First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl 0,± , TiCl 0,± , VCl 0,± , and CrCl 0,±
journal
June 2009
Theoretical electronic structure of the molecule ScI
journal
January 2009
Spin-Orbit Electronic Structure of the ScBr Molecule
journal
January 2011
Density functional theory study of yttrium monohalides
journal
July 2012
Ab initio study of scandium fluoride molecules: ScF, ScF2, AND ScF3
journal
February 2012
Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effect
journal
March 2018
Theoretical electronic structure of the lowest-lying states of ScCl molecule below 22500cm−1
journal
March 2008
Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects
journal
July 2019
Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
journal
March 2008
New electronic transitions in the YF spectrum; energies of thea 3 Δ andb 3 Π states
journal
May 1990
The Near-Infrared 3Φ → (1)3Δ Transition of LaF
journal
November 2000
Comprehensive Handbook of Chemical Bond Energies
book
March 2007
Thermochemical Properties (D°0and IP) of the Lanthanide Monohalides
journal
February 1999
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited †
journal
November 2004
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide
journal
September 2017
Bond Dissociation Energies in Second-Row Compounds
journal
April 2008
Kinetics and thermodynamics of the reaction SF6 ⇄SF5 +F
journal
March 1992
Mass‐Spectrometric Determination of the Dissociation Energy of the Molecules Sc2 , Y2 , La2 , and YLa
journal
January 1964
Absorption, excitation, and resonance Raman spectra of Ce2, Pr2, and Nd2
journal
August 2000
Development of NIST Atomic Databases and Online Tools
journal
September 2020
Electronic states of Yn (n =2–4)
journal
May 1993
Spectroscopy of yttrium dimers in argon matrices
journal
September 2000
The Sc2 dimer revisited
journal
January 2010
Theoretical evidence for multiple one‐electron 3d bonding in a first row transition metal dimer: The 5 Σ− u state of Sc2
journal
October 1983
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer
journal
May 2008
New band systems of the YCl molecule in thermal emission
journal
September 1981
Laser spectroscopy of LaF: Determination of the separation of the singlet and triplet state manifolds
journal
August 1983
Further analyses of laser induced fluorescence and emission spectra of YF: New constants for the ground X1 Σ state up to ν = 10
journal
April 1991
On the spectrum of YCl: Rotational analysis of the B1Π-X1Σ band system
journal
July 1991
Molecular beam Stark spectroscopy of theC 1 Σ+ –X 1 Σ+ (0,0) band of yttrium monochloride
journal
February 1992
Molecular‐beam laser spectroscopy of lanthanum monofluoride: Magnetic hyperfine and dipole moment measurements
journal
October 1992
On the spectrum of YCl. rotational analyses of theC 1 Σ+ -X 1 Σ+ ,D 1 Π-X 1 Σ+ andJ 1 Π-X 1 Σ+ band systems
journal
January 1993
Singlet States of ScF Below 23 000 cm−1: X1Σ+, A1Δ, B1Π, C1Σ+, D1Π, and E1Δ
journal
January 1994
Characterization of the c3Σ(+) State of SCF - The c3Σ+-X1Σ+ System
journal
March 1994
Laser spectroscopy of LaF: ligand field-theory assignment of the triplet-state manifold and analysis of hyperfine structure
journal
January 1994
Laser Spectroscopy of ScF: Analysis of Perturbations in the F1Φ-A1Δ System
journal
June 1995
Spin–orbit interaction between c 3 Σ+ and B 1 Π states of ScF: Effects on the fine and hyperfine structures
journal
January 1995
Characterization of the B(1)1 Π state of scandium monochloride
journal
March 1995
The d3Φ → a3Δ and b3Π → a3Δ (0-0) Transitions of ScF
journal
June 1995
Electronic transitions of ScI: preliminary results from high resolution LIF spectroscopy
journal
July 1996
Electronic Singlet States of Scandium Monochloride
journal
October 1996
Spin–Orbit Type Perturbations in theB(1)1Π State of ScCl: Characterization of the Interacting (1)3Σ+State
journal
October 1996
Laser Absorption Spectroscopy of LaF: Analysis of theB1Π–X1Σ+Transition
journal
March 1997
Electronic States of Scandium Monochloride
journal
July 1997
TheB1Π →X1Σ+System of Scandium Monoiodide
journal
June 1998
Laser-Excited Fluorescence Spectra of Yttrium Monoiodide
journal
November 1999
Laser spectroscopy of YBr: rotational analysis of the C1Σ–X1Σ system
journal
January 2001
Molecular Constants for the B1Π and X1Σ States of YCl
journal
May 2001
The (1)3Π Electronic State of LaF
journal
June 2001
Laser spectroscopy of YBr: rotational analysis of the B1 Π—X1 Σ system
journal
August 2002
The D1Π-X1Σ and D1Π-A1Δ Transitions in YCI Investigated by Laser-Induced Fluorescence
journal
March 1993
Laser spectroscopy of YI: rotational analysis of the C1Σ+–X1Σ+ system
journal
September 2002
Fourier transform spectroscopy of LaCl: rotational analyses of the infrared band systems
journal
February 1994
Optical–optical double resonance spectroscopy of YBr and YCl
journal
July 2007
Laser spectroscopy of ScI: Rotational analysis of the D1Π–X1Σ+ system
journal
July 2011
Laser spectroscopy of the C1Σ+–X1Σ+ transition of ScBr
journal
February 2012
Near infrared laser spectroscopy of ScI: The C1Σ+–X1Σ+ transition
journal
May 2013
Cavity ring-down laser absorption spectroscopy of YBr and YI
journal
July 2012
Electronic States of Gaseous Fluorides of Scandium, Yttrium and Lanthanum
journal
September 1967
Spectroscopic studies of the products of reactions of yttrium and scandium atoms with halogen molecules. II. Laser induced fluorescence from yttrium and scandium monohalides
journal
November 1980
Laser Spectroscopy of YF: Linkage of the Singlet and Triplet State Manifolds
journal
January 1995
New Low-Lying Electronic States of LaF
journal
November 1999
The (1)1Π, (2)1Σ+ → X1Σ+ Transitions of LaF
journal
July 2000
The [20.4]3Φ→(1)3Δ Green System of LaF
journal
October 2002
Theoretical study of some low-lying states of scandium monochloride
journal
May 1996
Theoretical electronic structure of the lowest-lying states of the LaCl molecule
journal
March 2004
Spin-forbidden cΣ1+3←XΣ+1 band system of YF
journal
April 2007
Semiempirical calculations on scandium monohalides
journal
March 1997
Thermodynamic properties of some lanthanum and lanthanide halides: I. Thermodynamic functions of LaF(gas) and LaCl(gas)
journal
June 2007
A reassignment of molecular orbital configurations of the electronic states of ScF
journal
September 1974
Chemiluminescent spectra of alkali‐halogen reactions
journal
May 1974
Confirmation of long‐range collision complex stabilization through the controlled relaxation of high internal excitation
journal
May 1995
Highly efficient collisional stabilization and the symmetry constrained dynamics of high temperature complex formation
journal
May 1995
Bond Dissociation Energies of F2- and HF2-. A Gas-Phase Experimental and G2 Theoretical Study
journal
February 1995
Electron attachment to halogens
journal
April 1981
Characterization of the I2− anion ground state using conventional and femtosecond photoelectron spectroscopy
journal
November 1997
The electronic structure of LaF: A multiconfiguration ligand field calculation
journal
September 1987
Beam-gas chemiluminescent reactions of Eu and Sm with O3, N2O, NO2 and F2
journal
March 1975
The temperature dependence of ’’single collision’’ bimolecular beam–gas chemiluminescent reactions. I. Theory
journal
April 1977
The temperature dependence of ’’single collision’’ bimolecular beam–gas chemiluminescent reactions. II. Experimental studies
journal
April 1977
Digitizing “The NBS Tables of Chemical Thermodynamic Properties: Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units”
journal
January 2020