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An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene

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An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene (English)

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Christopher E. Dateo

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Timothy J. Lee

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2

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language of work or name

English

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publication date

July 1997

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number of pages

13

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Spectrochimica Acta Part A

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volume

53

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issue

8

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page(s)

1065-1077

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Toward the laboratory identification of cyclopropenylidene

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Laboratory and astronomical identification of cyclopropenylidene, C3H2

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Bond distance and vibrational spectrum of the molecular cation NO+2

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An Accurate ab Initio Quartic Force Field for Formaldehyde and Its Isotopomers

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An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers

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The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

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A fifth-order perturbation comparison of electron correlation theories

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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Accurate ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC

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An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled‐cluster wave function: Application to Cl2O2

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Analytic gradients for coupled‐cluster energies that include noniterative connected triple excitations: Application to cis‐ and trans‐HONO

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On the necessity offbasis functions for bending frequencies

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The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study

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The molecular structure and vibrational spectrum of the cyclopropenyl cation, C3H+3, and its deuterated isotopomers

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New emission features in the infrared spectra of two IRAS sources

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10.1016/S1386-1425(96)01871-9

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(Q58687376)

An accurate ab initio quartic force field and vibrational frequencies for cyclopropenylidene

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