Energetics of the protonation of CO: Implications for the observation of HOC+ in dense interstellar clouds

Constants of diatomic molecules

1979 • 5,108 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Configuration interaction calculations on the nitrogen molecule

1974 • 2,810 citations

Methods of Electronic Structure Theory

1977 • 2,725 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

Thermochemistry of organic and organometallic compounds

1970 • 1,277 citations

Gas phase ion chemistry

1979 • 1,089 citations

The Formation and Depletion of Molecules in Dense Interstellar Clouds

1973 • 1,009 citations

Evaluation of molecular integrals over Gaussian basis functions

1976 • 753 citations

Non-empirical molecular orbital calculations on the protonation of carbon monoxide

1969 • 543 citations

Interstellar molecule reactions

1976 • 389 citations

The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications

1979 • 363 citations

Rapid geometry optimization for semi-empirical molecular orbital methods

1971 • 342 citations

Velocity-Modulated Infrared Laser Spectroscopy of Molecular Ions: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Band of HC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow…

1983 • 326 citations

SCF-CI studies of correlation effects on hydrogen bonding and ion hydration

1975 • 312 citations

Efficient determination and characterization of transition states using ab-initio methods

1977 • 252 citations

Laboratory Microwave Spectrum of HC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>

1975 • 239 citations

H3 +: A b i n i t i o calculation of the vibration spectrum

1976 • 215 citations

A comparison of different contractions for molecular calculations with gaussian-type functions

1968 • 196 citations

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

1980 • 153 citations

Band contour analysis of the ν1 and ν5 fundamentals of formaldehyde

1971 • 142 citations

Ab initio computation of the enthalpies of some gas-phase hydration reactions

1983 • 138 citations

The general harmonic force field of formaldehyde

1973 • 115 citations

The HCO(+)/HOC(+) abundance ratio in molecular clouds

1983 • 110 citations

High Resolution Spectroscopy of Molecular Ions

1981 • 105 citations

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

1968 • 103 citations

Experimental Detection of HO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>by Microwave Spectroscopy

1982 • 94 citations

The 14-electron isoelectronic series. Some ab initio calculations on a series of related molecules

1977 • 94 citations

Molecular orbital study of some protonated bases

1982 • 92 citations

HOC+: An observable interstellar species? A comparison with the isomeric and isoelectronic HCO+, HCN and HNC

1981 • 85 citations

Ionized oxycarbenes: hydroxymethylidyne cation ([COH]+), hydroxymethylene cation ([HCOH]+.bul.), dihydroxymethylene cation ([C(OH)2]+.bul.), formoxylium cation ([HCO2]+) and carboxyl cation ([COOH]+), their generation, identification, heat of formation, and dissociation characteristics

1983 • 83 citations

Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states

1975 • 79 citations

The H3+ potential surface

1979 • 76 citations

Interstellar Chemistry: Exotic Molecules in Space

1981 • 70 citations

The formation of interstellar molecules

1976 • 68 citations

On the nature of the ‘methoxy’ cation

1982 • 61 citations

Ab initio prediction of structures, force constants and vibrational frequencies. Saturated three-membered rings cyclopropane, ethylene oxide, and ethyleneimine

1983 • 56 citations

MO SCF studies of the protonation of carbon monoxide and the nitrogen molecule using gaussian basis sets

1970 • 55 citations

Proton-transfer reactions involving alkyl ions and alkenes. Rate constants, isomerization processes, and the derivation of thermochemical data

1980 • 51 citations

Interstellar COH+

1976 • 45 citations

The proton affinity of ammonia. A theoretical determination

1980 • 42 citations

On the formation of HCO+ and HOC+ from the reaction between H+3 and CO

1982 • 41 citations

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

1982 • 39 citations

Ab initio prediction of the vibration spectra of the deuterated species of H+3

1977 • 39 citations

Collisional activation and theoretical studies of gaseous COH3+ ions

1979 • 37 citations

Theoretical investigation of protonated carbon dioxide

1976 • 37 citations

A molecular orbital study of protonation. 3. Equilibrium structures and energies of ions RCHOH+

1978 • 29 citations

Ab initio studies of the protonation of CO, N2 and NO+: Calculation of the minimum energy reaction paths

1978 • 29 citations

An extended ab initio study of the rotation-vibration spectrum of HOC+

1983 • 28 citations

Absolute proton affinities of phosphine and hydrogen sulfide

1981 • 26 citations

Influence of basis set and electron correlation on calculated barriers to 1,2-hydrogen shifts. The oxoniomethylene cation: A new CH3O+ isomer?

1980 • 26 citations

Hydroxycarbene /HCOH/ and protonated formaldehyde - Two potentially observable interstellar molecules

1981 • 21 citations

HOC+: Laboratory observation of a proposed interstellar species

1983 • 19 citations

Nonempirical LCAO MO SCF and CI Studies of the Isomers of CH3O+

1970 • 13 citations

Theoretical estimates of the proton affinities of lithium oxide (OLi2), oxygen difluoride (OF2), and oxygen dichloride (OCl2)

1983 • 6 citations

Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+

1982 • 3 citations