Theoretical studies of CH3, CH+3 and CH-3 using correlated wavefunctions

G. T. Surratt; W. A. Goddard

doi:10.1016/0301-0104(77)89041-1

Theoretical studies of CH₃, CH⁺₃ and CH^-₃ using correlated wavefunctions

G. T. Surratt
, W. A. Goddard

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

Studies of CH₃, CH⁺₃ and CH^-₃ have been performed using Hartree-Fock, generalized valence bond and configuration interaction wayefunctions, employing a good quality gaussian basis set. The primary emphasis was placed on the calculation of the out-of-plane vibration in CH₃ and CH⁺₃ and on the calculation of the electron affinity of CH₃. We find that CH₃, and CH₃⁺ are planar with frequencies of v₂ = 585 cm^-1 for CH⁺₃ and v₂ = 1570 cm^-1 for CH₃⁺. This allows us to select between the sets of v₂ obtained by Herzberg leading to v₂ = 607 cm^-1 for CH₃ and v₂ = 1360 cm^-1 for the (Rydberg) excited state of CH₃. We find that the outer electron of CH₃^- is not bound.

Original language	English
Pages (from-to)	39-50
Number of pages	12
Journal	Chemical Physics
Volume	23
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(77)89041-1
Publication status	Published - 1 Jul 1977
Externally published	Yes

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title = "Theoretical studies of CH3, CH+3 and CH-3 using correlated wavefunctions",

abstract = "Studies of CH3, CH+3 and CH-3 have been performed using Hartree-Fock, generalized valence bond and configuration interaction wayefunctions, employing a good quality gaussian basis set. The primary emphasis was placed on the calculation of the out-of-plane vibration in CH3 and CH+3 and on the calculation of the electron affinity of CH3. We find that CH3, and CH3+ are planar with frequencies of v2 = 585 cm-1 for CH+3 and v2 = 1570 cm-1 for CH3+. This allows us to select between the sets of v2 obtained by Herzberg leading to v2 = 607 cm-1 for CH3 and v2 = 1360 cm-1 for the (Rydberg) excited state of CH3. We find that the outer electron of CH3- is not bound.",

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AU - Surratt, G. T.

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N2 - Studies of CH3, CH+3 and CH-3 have been performed using Hartree-Fock, generalized valence bond and configuration interaction wayefunctions, employing a good quality gaussian basis set. The primary emphasis was placed on the calculation of the out-of-plane vibration in CH3 and CH+3 and on the calculation of the electron affinity of CH3. We find that CH3, and CH3+ are planar with frequencies of v2 = 585 cm-1 for CH+3 and v2 = 1570 cm-1 for CH3+. This allows us to select between the sets of v2 obtained by Herzberg leading to v2 = 607 cm-1 for CH3 and v2 = 1360 cm-1 for the (Rydberg) excited state of CH3. We find that the outer electron of CH3- is not bound.

AB - Studies of CH3, CH+3 and CH-3 have been performed using Hartree-Fock, generalized valence bond and configuration interaction wayefunctions, employing a good quality gaussian basis set. The primary emphasis was placed on the calculation of the out-of-plane vibration in CH3 and CH+3 and on the calculation of the electron affinity of CH3. We find that CH3, and CH3+ are planar with frequencies of v2 = 585 cm-1 for CH+3 and v2 = 1570 cm-1 for CH3+. This allows us to select between the sets of v2 obtained by Herzberg leading to v2 = 607 cm-1 for CH3 and v2 = 1360 cm-1 for the (Rydberg) excited state of CH3. We find that the outer electron of CH3- is not bound.

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Theoretical studies of CH₃, CH⁺₃ and CH^-₃ using correlated wavefunctions

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