J. Gerratt

发表

The calculation of molecular response properties using perturbed spin‐coupled wave functions. I. Basic theory

D. L. Cooper, M. Raimondi, Peter A. Hyams, 1994 .

The Ab initio spin-coupled description of the process HCN→CH+N

D. L. Cooper, M. Sironi, M. Raimondi, 1991 .

The electronic structure of the benzene molecule

Mario Raimondi, Joseph Gerratt, M. Raimondi, 1986, Nature.

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I

Ian M. Mills, J. Gerratt, I. Mills, 1968 .

The electronic structure of the diborane molecule

Stephen Wilson, J. Gerratt, 1975 .

Interaction forces and energy transfer dynamics of LiH (1gE+) and helium atoms. I. The ab initio evaluation of the lowest potential energy surface

D. L. Cooper, M. Sironi, M. Raimondi, 1997 .

Calculation of potential energy curves for the ground state of the hydrogen molecule

Stephen Wilson, J. Gerratt, 1975 .

Chemical Bonding to Hypercoordinate Second-Row Atoms: d Orbital Participation versus Democracy

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

Applications of Spin-Coupled Valence Bond Theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1991 .

Chemical bonding in oxofluorides of hypercoordinate sulfur

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

Modern Valence Bond Theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

Spin-Coupled Study of the Electronic Structure of Polyenyl Radicals C3H5-C9H11

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

The ab initio spin-coupled description of methane: Hybridization without preconceptions

D. L. Cooper, M. Raimondi, J. Gerratt, 1988 .

Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne

D. L. Cooper, J. Gerratt, P. Karadakov, 1998 .

Modern Valence-Bond Description of Chemical Reaction Mechanisms: Diels−Alder Reaction

D. L. Cooper, J. Gerratt, P. Karadakov, 1998 .

Study of the electronic states of the allyl radical using spin-coupled valence bond theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

The Extraordinary Electronic Structure of N2S2

D. L. Cooper, S. McNicholas, M. Sironi, 1996 .

Spin-coupled description of cyclobutadiene and 2,4-dimethylenecyclobutane-1,3-diyl : antipairs

D. L. Cooper, M. Raimondi, J. Gerratt, 1992 .

The modern valence bond description of naphthalene

D. L. Cooper, M. Sironi, M. Raimondi, 1989 .

The Spin-Coupled Valence Bond Description of Benzenoid Aromatic Molecules

D. L. Cooper, M. Raimondi, J. Gerratt, 1990, Advances in the Theory of Benzenoid Hydrocarbons.

Modern valence-bond description of the ground state of Li2–

D. L. Cooper, M. Raimondi, J. Gerratt, 1995 .

The spin-coupled description of aromatic, antiaromatic and nonaromatic systems

D. L. Cooper, M. Raimondi, J. Gerratt, 1999 .

Aromatic electrophilic substitution. A modern valence bond study

D. L. Cooper, M. Raimondi, J. Gerratt, 1995 .

Hypercoordinate bonding to main group elements: the spin-coupled point of view

D. L. Cooper, M. Raimondi, J. Gerratt, 1999 .

Direct evaluation of elements of the representation matrices of the spin permutation group for transpositions

J. Gerratt, S. Wilson, 1979 .

Spin correlation in π-electron systems from spin-coupled wavefunctions. I. Theory and first applications

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

Spin‐coupled VB description of the potential energy surfaces for the reaction Be++H2 → BeH++H

M. Raimondi, J. Gerratt, 1983 .

Theoretical study of the formation of acetylene from two CH fragments

M. Raimondi, J. Gerratt, M. Simonetta, 1981 .

The spin-coupled description of lithium clusters

D. L. Cooper, M. Sironi, M. Raimondi, 1992 .

On the calculation of exchange matrices for electronic wave functions

J. Gerratt, 1977 .

The Coulson-Fischer + r 12 wavefunction for H2

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

Spin correlation in π-electron systems from spin-coupled wavefunctions. II. Further applications

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

On the role of different spin bases within spin-coupled theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1993 .

Bonding in YXXY dihalides and dihydrides of dioxygen and disulfur

D. L. Cooper, M. Raimondi, J. Gerratt, 1995 .

Modern valence-bond description of (CH3)4Li4

D. L. Cooper, M. Raimondi, J. Gerratt, 1995 .

Spin-coupled description of organic reaction pathways: the cycloaddition reaction of two ethene molecules

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

On the bonding in 2,4-dimethylenecyclobutane-1,3-diyl

D. L. Cooper, M. Raimondi, J. Gerratt, 1989 .

The application of the Wigner R‐matrix theory to molecular collisions

J. Gerratt, C. Bocchetta, 1985 .

The use of universal even-tempered basis sets in spin-coupled wavefunctions; the electron affinity of Li(2S)

D. L. Cooper, J. Gerratt, 1983 .

SPIN-COUPLED WAVE FUNCTIONS FOR ATOMS AND MOLECULES

W. Lipscomb, J. Gerratt, 1999 .

On the bonding in B2H6 and the lone pairs in H2O: The use of localized molecular orbitals in spin-coupled calculations

D. L. Cooper, M. Raimondi, J. Gerratt, 1991 .

Study of the mechanism of formation of CH+ 2 (2 A 1, 2 B 1) from C+(2 P) + H2 using spin-coupled valence bond theory

M. Raimondi, J. Gerratt, F. Penotti, 1987 .

Direct calculation of intermolecular potential energy surfaces

J. Gerratt, M. Papadopoulos, 1980 .

Spin-coupled theory of molecular wavefunctions: applications to the structure and properties of LiH(X1∑+), BH(X1∑+), Li2(X1∑g+) and HF(X1∑+)

D. R. Bates, J. Gerratt, N. Pyper, 1977, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

409. The far-infrared spectra (190—460 cm.–1) of tetraethylammonium salts of some complex chlorides and bromides

J. Gerratt, J. Davidson, D. Adams, 1963 .

145. Far-infrared spectra of some square-planar complexes [PtX2L2](X = Cl or Br). The influence of L upon the platinum–halogen stretching frequency and its relation to the trans-effect

J. Gerratt, D. Adams, J. Chatt, 1964 .

Catalytic chemistry of furan and thiophene. Ab initio calculations, using the spin-coupled valence bond method, of the interaction of furan and thiophene with a positively charged centre

D. L. Cooper, J. Gerratt, P. Mitchell, 1995 .

The electronic structure of heteroaromatic molecules. Part 3. A comparison of benzene, borazine, and boroxine

D. L. Cooper, M. Raimondi, Peter A. Hyams, 1989 .

General Theory of Spin-Coupled Wave Functions for Atoms and Molecules

J. Gerratt, J. Gerratt, 1971 .

Spin-coupled VB study of the di-cations of methane, ammonia and water

D. L. Cooper, M. Sironi, M. Raimondi, 1988 .

Expansion of the spin-coupled wavefunction in Slater determinants

David L. Cooper, Maurizio Sironi, Mario Raimondi, 1993 .

STUDY OF THE ELECTRONIC STATES OF THE BENZENE MOLECULE USING SPIN-COUPLED VALENCE BOND THEORY

David L. Cooper, Mario Raimondi, D. L. Cooper, 1994 .

Spin-coupled valence bond theory

David L. Cooper, Mario Raimondi, D. L. Cooper, 1988 .

Spin‐coupled VB theory of molecular electronic structure. Ground and low‐lying 1Σ+ states of CH+

M. Raimondi, J. Gerratt, J. C. Manley, 1985 .

The Lowest Singlet and Triplet States of o‐Benzyne: Spin‐Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries

D. L. Cooper, M. Raimondi, J. Gerratt, 1993 .

Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus

D. L. Cooper, M. Raimondi, J. Gerratt, 1996 .

Spin-Coupled Valence Bond Study of the Reaction between Benzene and a Methyl Cation

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

A variation‐perturbation method for atomic and molecular interactions. I. Theory

G. Gallup, J. Gerratt, 1985 .

A variation‐perturbation method for atomic and molecular interactions. II. The interaction potential and van der Waals molecule for Ne–HF

G. Gallup, J. Gerratt, 1985 .

L2 R-matrix studies of molecular collision processes-energy dependence of σvj → v'j' for 4He + H2

J. Gerratt, I. Wilson, 1980, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

Potential energy surfaces for the reaction of B+ (1S, 3P) with H2 using spin-coupled VB theory. Asymptotic regions of the surfaces

D. L. Cooper, M. Raimondi, J. Gerratt, 1986 .

A New Approach to Valence Bond Calculations: CASVB

David L. Cooper, Mario Raimondi, D. L. Cooper, 1997 .

Study of He–H2CO collisions at interstellar temperatures using the L2R‐matrix method

J. Gerratt, G. Guthrie, C. Bocchetta, 1988 .

Modern VB representations of CASSCF wave functions and the fully-variational optimization of modern VB wave functions using the CASVB strategy

David L. Cooper, D. L. Cooper, Joseph Gerratt, 1998 .

Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

Modern valence bond representations of CASSCF wavefunctions

David L. Cooper, Mario Raimondi, D. L. Cooper, 1996 .

On the bonding to transition metal atoms in low oxidation states

D. L. Cooper, M. Raimondi, J. Gerratt, 1989 .

Core‐valence separation in the spin‐coupled wave function: A fully variational treatment based on a second‐order constrained optimization procedure

David L. Cooper, Mario Raimondi, D. L. Cooper, 1992 .

Electronic structure of diborane and octahydrotriborate(1-): boron-hydrogen-boron bridges and closed boron-boron-boron bonds

D. L. Cooper, M. Sironi, M. Raimondi, 1991 .

The Spin-coupled Approach to Electronic Structure

D. L. Cooper, M. Raimondi, J. Gerratt, 1990 .

Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function

David L. Cooper, Maurizio Sironi, Mario Raimondi, 1998 .

Antiferromagnetic Spin Couplings in Cyclobutadiene Chains

D. L. Cooper, S. McNicholas, J. Gerratt, 1997 .

Fully variational optimization of modern VB wave functions using the CASVB strategy

David L. Cooper, D. L. Cooper, Joseph Gerratt, 1997 .

Optimized spin-coupled virtual orbitals

David L. Cooper, Maurizio Sironi, Mario Raimondi, 1996 .

The spin-coupled valence bond theory of molecular electronic structure. I. Basic theory and application to the 2Σ+ states of BeH

M. Raimondi, J. Gerratt, 1980, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

Modern valence-bond description of bonding in strained three-membered rings: cyclopropane, aziridine, ethene oxide, phosphirane and thiirane

D. L. Cooper, M. Raimondi, J. Gerratt, 1995 .

The electronic structure of borabenzene: combination of an aromatic π-sextet and a reactive σ-framework

D. L. Cooper, M. Raimondi, J. Gerratt, 1997 .

The Nature of the Carbon-Carbon Bonds in Cyclopropane and Cyclobutane: A Comparison Based on Spin-Coupled Theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

Chapter 2. Theoretical chemistry

J. Gerratt, 1968 .

Spin‐coupled Theory

D. L. Cooper, M. Raimondi, J. Gerratt, 2002 .

Modern Valence Bond Theory

David L. Cooper, Mario Raimondi, D. L. Cooper, 1997 .

Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint

D. L. Cooper, J. Gerratt, P. Karadakov, 1997 .

A modern valence bond approach for interatomic potentials

D. L. Cooper, M. Raimondi, J. Gerratt, 1996 .

The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study

D. L. Cooper, M. Sironi, M. Raimondi, 1995 .

Chemical bonding to lithium clusters: interaction of Li5 with H atoms

D. L. Cooper, M. Raimondi, J. Gerratt, 1992 .

The modern VB descriptions of CH2, CH2+, SiH2, and SiH2+

D. L. Cooper, M. Sironi, M. Raimondi, 1990 .

The electronic structure of CH2 and the cycloaddition reaction of methylene with ethene

D. L. Cooper, M. Sironi, M. Raimondi, 1987 .

Spin-coupled valence bond study of low-lying states of LiHe+

D. L. Cooper, M. Raimondi, J. Gerratt, 1985 .

The dipole moment of LiH(X1Σ+): Spin-coupled valence-bond study

D. L. Cooper, M. Raimondi, J. Gerratt, 1985 .

The systematic cancellation of errors in a variation-perturbation approach to the calculation of intermolecular potentials

J. Gerratt, G. A. Gallup, 1985 .

The C6 coefficients for NeHF. Improved polarizabilities and dispersion coefficients by a simple level-shifting technique

G. Gallup, J. Gerratt, G. A. Gallup, 1984 .

DIRECTOR: a program for calculating representation matrices of the symmetric group in the Yamanouchi Kotani basis or in a direct product basis

J. Gerratt, J. C. Manley, 1984 .

Studies of molecular states using spin-coupled valence-bond theory

D. L. Cooper, M. Raimondi, J. Gerratt, 1984 .

Spin-coupled wave functions for atoms and molecules.

W. Lipscomb, J. Gerratt, 1968, Proceedings of the National Academy of Sciences of the United States of America.

SPINS: A collection of algorithms for symbolic generation and transformation of many-electron spin eigenfunctions

David L. Cooper, Mario Raimondi, D. L. Cooper, 1995 .

Study of the spectrum and decay of the doubly charged water ion using spin‐coupled valence bond theory

D. L. Cooper, M. Sironi, M. Raimondi, 1987 .

The calculation of intermolecular potential energy surfaces I. Basic theory

J. Gerratt, 1976, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. II. Applications to Limited Basis‐Set SCF–MO Wavefunctions

J. Gerratt, I. Mills, 1968 .

Spin coupled valence bond theory of van der Waals systems: application to LiH … He

D. L. Cooper, M. Raimondi, J. Gerratt, 1994 .

The calculation of molecular response properties using perturbed spin‐coupled wave functions. II. Polarizability and magnetic susceptibility of H2 and LiH as functions of internuclear distance

D. L. Cooper, M. Raimondi, Peter A. Hyams, 1994 .

Bent versus .sigma.-.pi. bonds in ethene and ethyne: the spin-coupled point of view

D. L. Cooper, M. Raimondi, J. Gerratt, 1993 .

Molecular potential energy functions: By J. N. Murrell, S. Carter, S. C. Farantos. P. Huxley and A. J. C. Varandas. Pp. 197. Wiley, Chichester. 1984. £19.95

J. Gerratt, 1985 .

The Electronic Structure of Cyclooctatetraene and the Modern Valence-Bond Understanding of Antiaromaticity

David L. Cooper, Mario Raimondi, D. L. Cooper, 1995 .