A. D. McLean

发表

POTENTIAL ENERGY CURVES FOR $N_{2}$ USING CONFIGURATION MIXING

Walter C. Ermler, Robert S. Mulliken, A. D. McLean, 1976 .

A GENERAL PROGRAM FOR COMPUTING MOLECULAR INTEGRALS BETWEEN SLATER TYPE ORBITALS FOR LINEAR $MOLECULES^{*}$

A. D. McLean, 1958 .

Mapping an Arbitrary Range into (-1, 1) with a Side Condition: Application to Numerical Quadratures

A. D. McLean, M. Yoshimine, M. Yoshimine, 1965, IBM J. Res. Dev..

Panel Discussion on Computational Methods

A. D. McLean, Frank Herman, R. K. Nesbet, 1973 .

CONFIGURATION INTERACTION IN THE HYDROGEN $MOLECULE^{*}$

A. D. McLean, 1958 .

Computation of molecular properties and structure

A. D. McLean, M. Yoshimine, M. Yoshimine, 1968 .

Calculations on the rate of the ion-molecule reaction between NH3+ and H2.

A. D. McLean, E. Herbst, W. Koch, 1991, The Journal of chemical physics.

Theory of Molecular Polarizabilities

A. D. McLean, M. Yoshimine, Megumu Yoshimine, 1967 .

Improved collisional excitation rates for interstellar water.

A. D. McLean, S. Green, S. Maluendes, 1993, The Astrophysical journal. Supplement series.

The binding energy of the ground state of Be2

A. D. McLean, M. Yoshimine, Bowen Liu, 1983 .

Abinitio potential curve for Be2(1Σg+) from the interacting correlated fragments method

A. D. McLean, Bowen Liu, Bowen Liu, 1980 .

Molecular Properties Which Depend on the Square of the Electronic Coordinates; H2 and NNO

A. D. McLean, M. Yoshimine, 1966 .

Signs of the Rotational Magnetic Moment and Electric Dipole Moment of CO

A. D. McLean, M. Yoshimine, 1966 .

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

A. D. McLean, G. Chandler, Graham S. Chandler, 1980 .

Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction

A. D. McLean, Bowen Liu, Bowen Liu, 1973 .

Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92

A. D. McLean, R. S. McLean, R. McLean, 1981 .

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

A. D. McLean, Bowen Liu, Bowen Liu, 1989 .

Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules

A. D. McLean, 1964 .

RELATIVISTIC EFFECTS ON RE AND DE IN AGH AND AUH FROM ALL-ELECTRON DIRAC HARTREE-FOCK CALCULATIONS

A. D. McLean, Yoon Sup Lee, 1982 .

AB INITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS. III. GROUND STATE AU2 CALCULATIONS

A. D. McLean, W. C. Ermler, K. Pitzer, 1979 .

Model potential SCF calculations on Cl2, Br2, I2

A. D. McLean, S. Huzinaga, O. Gropen, 1980 .

Intermolecular potential for thermal H2O-He collisions.

A. D. McLean, D. Defrees, S. Green, 1988, The Journal of chemical physics.

Nonrelativistic all electron SCF, MCSCF, and CI calculations on the AgH, AuH, and Ag2 molecules

A. D. McLean, 1983 .

Computed Ground‐State Properties of FH and CH

A. D. McLean, M. Yoshimine, 1967 .

Analysis of Spin‐Spin Multiplets in Nuclear Magnetic Resonance Spectra

A. D. McLean, H. Mcconnell, C. A. Reilly, 1955 .

Basis set selections for relativistic self‐consistent field calculations

A. D. McLean, Yoon Sup Lee, K. Baeck, 1989 .

Second row homopolar diatomic molecules. Potential curves, spectroscopic constants, and dissociation energies at the basis set limit for SCF and limited CI wave functions

A. D. McLean, Bowen Liu, G. Chandler, 1984 .

Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+)

A. D. McLean, M. Yoshimine, Bowen Liu, 1973 .

AB Initio Computation of Molecular Structures Through Configuration Interaction

A. D. McLean, M. Yoshimine, P. Bagus, 1973 .

Matrix Elements of z/r3 and (3z2—r2)/r5 in a Slater Basis for Linear Systems

A. D. McLean, M. Yoshimine, 1967 .

Theoretical investigations of the anaerobic reduction of halogenated alkanes by cytochrome P 450. 1. Structures, inversion barriers, and heats of formation of halomethyl radicals

A. D. McLean, B. Luke, G. Loew, 1987 .

Molecular orbital predictions of the vibrational frequencies of some molecular ions.

A. D. McLean, D. Defrees, 1985, The Journal of chemical physics.

Basis set limit geometries for ammonia at the SCF and MP2 levels of theory.

A. D. McLean, D. Defrees, 1984, The Journal of chemical physics.

Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM Research Laboratory, San Jose, California

A. D. McLean, R. Nesbet, F. Herman, 1973 .

SCF‐LCAO‐MO Wave Functions for the Bifluoride Ion

A. D. McLean, E. Clementi, 1962 .

Extended basis first‐order CI study of the 1A′, 3A″, 1A″, and B̃ 1A′ potential energy surfaces of the O(3P,1D)+H2(1Σg+) reaction

A. D. McLean, W. Lester, R. Howard, 1979 .

Optimization of Molecular Wavefunctions by Scaling

A. D. McLean, 1964 .

Theoretical investigations of terminal alkenes as putative suicide substrates of cytochrome P-450

A. D. McLean, B. Luke, J. Collins, 1990 .

Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example

A. D. McLean, Y. Ellinger, B. Lengsfield, 1985 .

Structure of the Ground State of HCN

A. D. McLean, 1962 .

An AB initio configuration interaction study of cis and trans ground-state hoco radical using localized orbitals: Structural analysis or correlation effects

A. D. McLean, Y. Ellinger, 1985 .

Anisotropic rigid rotor potential energy function for H2O–H2

A. D. McLean, S. Green, S. Maluendes, 1994 .

Correlation effects on cis—trans energy differences in open-shell systems: The hoco radical as an example

A. D. McLean, Y. Ellinger, 1983 .

f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2

A. D. McLean, B. Liu, 1983 .

Configuration Interaction in the Hydrogen Molecule—The Ground State

A. D. McLean, M. Yoshimine, A. Weiss, 1960 .

Atomic Negative Ions

A. D. McLean, E. Clementi, 1964 .

Charge Distribution, Hybridization, and Bonding in Acetylene and Carbon Dioxide

A. D. McLean, R. S. Mulliken, B. Ransil, 1960 .

Comment on broadening of water microwave lines by collisions with helium atoms

A. D. McLean, S. Green, S. Maluendes, 1992 .

The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule

A. D. McLean, W. C. Ermler, W. Ermler, 1980 .

Collisional excitation of interstellar water.

A. D. McLean, D. Defrees, S. Green, 1988, The Astrophysical journal. Supplement series.

Theoretical studies of interstellar isomers

A. D. McLean, D. Defrees, 1986, Origins of life and evolution of the biosphere.

Calculated Potential-Energy Curves for CH +

A. D. McLean, M. Yoshimine, P. Bagus, 1972 .

Theoretical investigation of the interstellar CH3NC/CH3CN ratio.

A. D. McLean, E. Herbst, D. Defrees, 1985, The Astrophysical journal.

A reanalysis of the HCO+/HOC+ abundance ratio in dense interstellar clouds.

A. D. McLean, M. Jarrold, E. Herbst, 1986, The Astrophysical journal.

Calculations concerning the HCO+/HOC+ abundance ratio in dense interstellar clouds.

A. D. McLean, E. Herbst, D. Defrees, 1984, The Astrophysical journal.

The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations

A. D. McLean, G. Loew, D. Defrees, 1982 .

Ground states of linear molecules: Dissociation energies and dipole moments in the hartree–fock approximation

A. D. McLean, M. Yoshimine, 2009 .

Higher Polarizabilities of Linear Molecules

A. D. McLean, M. Yoshimine, 1967 .

LCAO‐MO‐SCF Ground State Calculations on C2H2 and CO2

A. D. McLean, 1960 .

Use of nonrelativistic wavefunctions for the prediction of properties of molecules containing atoms of high Z. PbO as a test case

A. D. McLean, G. Schwenzer, H. Schaefer, 1973 .

The singlet–triplet energy separation in silylene

A. D. McLean, K. Balasubramanian, 1986 .

ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions

A. D. McLean, M. Yoshimine, P. Bagus, 1990 .

Calculations on the competition between association and reaction for C3H(+) + H2.

A. D. McLean, E. Herbst, K. Yamashita, 1993, The Journal of chemical physics.

On the dissociation energy of Mg2

A. D. McLean, M. Yoshimine, C. Bauschlicher, 1990 .

Electronic structure of linear halogen compounds

A. D. McLean, P. A. Straub, 1974 .

A Computation on the Ground State Wave Function for the C2N2 Molecule

A. D. McLean, E. Clementi, 1962 .

Structures and spectra of the isomers HNCO, HOCN, HONC, and HCNO from ab initio quantum mechanical calculations

A. D. McLean, G. Loew, D. Berkowitz, 1977 .

Ab initio study of valence-state potential energy curves of nitrogen

A. D. McLean, R. S. Mulliken, W. C. Ermler, 1982 .

Carbanion spectroscopy: cyanomethide anion (CH2CN-)

A. D. McLean, G. Ellison, D. Defrees, 1987 .

Visible electronic absorption spectrum of vinyl radical

A. D. McLean, P. Siegbahn, H. Kneppe, 1983 .

Electron correlation and basis set effects on the relative stabilities of classical and nonclassical structures of the 2-norbornyl cation

A. D. McLean, M. Yoshimine, J. Binkley, 1983 .

Structural isomers of C2N+: a selected-ion flow tube study.

A. D. McLean, M. McEwan, D. Defrees, 1988, Journal of the American Chemical Society.

The sensitivity of gas-phase models of dense interstellar clouds to changes in dissociative recombination branching ratios.

A. D. McLean, T. Millar, E. Herbst, 1988, Astronomy and astrophysics.

Ab initio determination of the proton affinities of small neutral and anionic molecules

A. D. McLean, D. Defrees, 1986, Journal of computational chemistry.

A CI study of the classical and nonclassical structures of the vinyl cation and their optimum path for rearrangement

A. D. McLean, M. Yoshimine, J. Weber, 1976 .

Classical and nonclassical structures of the vinyl cation. An accurate computational determination of their relative stabilities and optimum rearrangement path

A. D. McLean, J. Weber, 1976 .

HNO+ and NOH+ Potential energy surfaces for the lowest two electronic states. including the barrier to isomerization

A. D. McLean, G. Loew, D. Berkowitz, 1978 .

Carbanion spectrocopy: −CH2NC

A. D. McLean, G. Ellison, D. Defrees, 1987 .

Carbanion Spectroscopy: CH2CN-.

A. D. McLean, G. Ellison, D. Defrees, 1988 .

Nuclear Spin Coupling Constants in Halogenated Olefins

A. D. McLean, H. Mcconnell, C. A. Reilly, 1956 .

Structural Isomers of C2N+: A Selected‐Ion Flow Tube Study

A. D. McLean, M. McEwan, D. Defrees, 1988 .

The rotational spectra of HOCO/plus/, HOCN, HN3, and HNCO from quantum mechanical calculations

A. D. McLean, G. Loew, D. Defrees, 1982 .

Accurate calculation of the attractive interaction of two ground state helium atoms

A. D. McLean, Bowen Liu, 1973 .

The quantum mechanical calculation of rotational spectra. A comparison of methods for C2H2, HCN, HNC, HCO+, N2H+, CO and N2. Predictions for HCNH+, COH+, HBO, HBNH, and HBF+.

A. D. McLean, J. Binkley, D. Defrees, 1984, The Journal of chemical physics.

New calculations on the ion-molecule processes C2H2(+) + H2 --> C2H3(+) + H and C2H2(+) + H2 --> C2H4+.

A. D. McLean, E. Herbst, S. Maluendes, 1994, Chemical physics letters.

A detailed investigation of proposed gas-phase syntheses of ammonia in dense interstellar clouds.

A. D. McLean, E. Herbst, D. Defrees, 1987, The Astrophysical journal.

Ab initio predictions on the rotational spectra of carbon-chain carbene molecules.

A. D. McLean, S. Maluendes, 1992, Chemical physics letters.

Optimized Single‐Configuration Wavefunction for the Ground State of Lithium Fluoride

A. D. McLean, 1963 .

Atomic Negative Ions. Second Period

A. D. McLean, E. Clementi, M. Yoshimine, 1964 .

Carbanion spectroscopy: /sup -/CH/sub 2/NC

A. D. McLean, G. Ellison, D. Defrees, 1987 .

A high-precision ab initio determination of the equilibrium geometry and force field of HOC+.

A. D. McLean, J. Binkley, P. Bunker, 1987, Journal of molecular spectroscopy.

Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species?

A. D. McLean, M. Frisch, J. Binkley, 1986, The Journal of chemical physics.

SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3

A. D. McLean, E. Clementi, 1962 .

Calculations concerning interstellar isomeric abundance ratios for C3H and C3H2.

A. D. McLean, E. Herbst, S. Maluendes, 1993, The Astrophysical journal.

An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian

A. D. McLean, P. Jensen, P. R. Bunker, 1987 .

Theoretical investigation of the anaerobic reduction of halogenated alkanes by cytochrome P-450. 2. Vertical electron affinities of chlorofluoromethanes as a measure of their activity

A. D. McLean, B. Luke, G. Loew, 1988 .

Is interstellar detection of higher members of the linear radicals CnCH and CnN feasible?

A. D. McLean, F. Pauzat, Y. Ellinger, 1991, The Astrophysical journal.

A priori predictions of the rotational constants for HC13N, HC15N, C5O.

A. D. McLean, D. Defrees, 1989, Chemical physics letters.

The barrier to linearity in the HNCO molecule

A. D. McLean, G. Loew, D. Berkowitz, 1978 .

A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes

A. D. McLean, B. Luke, G. Loew, 1986 .

An abinitio calculation of ν1 and ν3 for triplet methylene (X̃ 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting Te(ã 1A1)

A. D. McLean, P. Jensen, P. Bunker, 1987 .

Calculations of H2O microwave line broadening in collisions with He atoms: sensitivity to potential energy surfaces.

A. D. McLean, D. Defrees, S. Green, 1991, The Journal of chemical physics.

Computed self‐consistent field and singles and doubles configuration interaction spectroscopic data and dissociation energies for the diatomics B2, C2, N2, O2, F2, CN, CP, CS, PN, SiC, SiN, SiO, SiP, and their ions

A. D. McLean, Bowen Liu, G. Chandler, 1992 .

The potential energy curves of the X 1Σg+ ground states of Mg2 and Ca2 using the interacting correlated fragments model

A. D. McLean, K. Dyall, 1992 .

Extended Basis‐Set LCSTO—MO—SCF Calculations on the Ground State of Carbon Dioxide

A. D. McLean, 1963 .

Ab initio calculation of argon–argon potential

A. D. McLean, J. A. Barker, B. Liu, 1988 .

Ab initio SCF studies of interactions of lithium(+), sodium(+), beryllium(2+), and magnesium(2+) ions with dihydrogen phosphate(-) ion: model for cation binding to nucleic acids

A. D. McLean, P. Liebmann, G. Loew, 1982 .

Near Hartree–Fock calculations on I2 and its positive and negative ions

A. D. McLean, S. Huzinaga, O. Gropen, 1980 .

Can the lowest two electronic states of Si2 be ordered

A. D. McLean, H. Lüthi, 1987 .

Monte Carlo simulation of the liquid-vapor interface of water using an ab initio potential

A. D. McLean, S. Grigoras, L. Dang, 1993 .

Theoretical calculations and experimental studies on the electronic structures of hydrazones and hydrazone radical cations: formaldehyde hydrazone and benzaldehyde diphenylhydrazones

A. D. McLean, J. Pacansky, M. Miller, 1990 .

Self‐Consistent‐Field Wavefunctions for the N3— and NO2+ Molecules

A. D. McLean, E. Clementi, 1963 .

A priori predictions of the rotational constants for protonated formaldehyde and protonated methanol.

A. D. McLean, D. Defrees, 1986, Chemical physics letters.

Ab initio determination of mode coupling in HSSH: the torsional splitting in the first excited S-S stretching state.

A. D. McLean, G. Winnewisser, E. Herbst, 1989, The Journal of chemical physics.

A theoretical investigation of atmospheric sulfur chemistry. 1. The HSO/HOS energy separation and the heat of formation of HSO, HOS, and HS2.

A. D. McLean, B. Luke, 1985, Journal of Physical Chemistry A.

Influence of caster diameter on the static and dynamic forward stability of occupied wheelchairs.

R L Kirby, A. D. McLean, R. L. Kirby, 1992, Archives of physical medicine and rehabilitation.

Collisional excitation of interstellar cyclopropenylidene.

A. D. McLean, D. Defrees, S. Green, 1987, The Astrophysical journal. Supplement series.

Structure of high-lying levels populated in the $^{96}$Y $\rightarrow ^{96}$Zr $\beta$ decay

A. D. McLean, P. Garrett, R. Chapman, 2020, 2003.11572.

The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentalists

A. D. McLean, M. Yoshimine, P. Bagus, 1980 .

Computational experiments on the lowest two electronic states of the N2H3 radical

A. D. McLean, G. Chandler, 1979 .