The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

A fifth-order perturbation comparison of electron correlation theories

1989 • 7,940 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules

1981 • 2,054 citations

Theoretical studies of the first- and second-row transition-metal methyls and their positive ions

1989 • 333 citations

Preparation and identification of intermediate carbonyls of nickel and tantalum by matrix isolation

1971 • 198 citations

The metal–carbonyl bond in Ni(CO)4 and Fe(CO)5: A clear-cut analysis

1984 • 189 citations

Theoretical studies of the first- and second-row transition-metal mono- and dicarbonyl positive ions

1990 • 189 citations

Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory

1988 • 185 citations

AB Initio Studies of Transition Metal Systems

1988 • 180 citations

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to c i s- and t r a n s-HONO

1991 • 179 citations

The nature of the bonding in XCO for X=Fe, Ni, and Cu

1986 • 178 citations

Electronic Energy Levels of Small Polyatomic Transient Molecules

1988 • 158 citations

The vibrational frequencies of ozone

1990 • 155 citations

Ab initio calculations of transition-metal organometallics: structure and molecular properties

1991 • 139 citations

Anharmonic corrections to vibrational transition intensities

1990 • 136 citations

An effective core potential study of the mono- and tetracarbonyls of Ni, Pd, and Pt

1985 • 81 citations

Resonant photodissociation of CoAr+ and CoKr+: Analysis of vibrational structure

1989 • 79 citations

Vibrational structure of an electrostatically bound ion–water complex

1990 • 74 citations

The effect of electron correlation on the metal-ligand interaction in iron pentacarbonyl (Fe(CO)5)

1985 • 70 citations

Molecular Spectroscopy

1976 • 62 citations

Activation of methane by photoexcited copper atoms and the photochemistry of methylcopper hydride in solid methane matrixes

1985 • 60 citations

The vibrational frequencies, the dissociation energy, and the electron affinity of nickel carbonyl

1988 • 52 citations

Ab initio prediction of fundamental, overtone and combination band infrared intensities

1990 • 51 citations

Ab initio SCF study of the vibrational spectra of nickel carbonyls Ni(CO)n, n = 1–4

1986 • 25 citations

An ab initio molecular orbital study of the structure and vibrational frequencies of methyl copper hydride, CH3CuH

1988 • 9 citations