Potential Energy Surfaces and Jahn - Teller Effect on CH4•••NO Complexes

Rachel Crespo-Otero; Reynier Suardíaz; Luis Alberto Montero; José Manuel Garcia de la Vega

doi:10.1063/1.2752805

Potential Energy Surfaces and Jahn - Teller Effect on CH₄•••NO Complexes

Rachel Crespo-Otero, Reynier Suardíaz, Luis Alberto Montero^*, José Manuel Garcia de la Vega^*

^*Corresponding author for this work

School of Biochemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

13 Citations (Scopus)

Abstract

The potential energy surface of the CH₄¯NO van der Waals complexes was explored at the RCCSD(T)/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C_3v configurations for the CH bonded and CH₃face complexes was analyzed. From this distortion, two A' and A'' adiabatic surfaces were considered. The estimated zero point energy of C_s configurations is above the barrier of the C_3v ones. Therefore, the CH₃ face complexes are dynamic Jahn-Teller systems. The D₀ (140 cm⁻¹ for A'' state and 100 cm₋₁ for A') values obtained are in good agreement with the experimental values (103± 2 cm⁻¹) recently reported.

Original language	English
Article number	104305
Number of pages	9
Journal	The Journal of Chemical Physics
Volume	127
Issue number	10
Early online date	12 Sept 2007
DOIs	https://doi.org/10.1063/1.2752805
Publication status	Published - 14 Sept 2007

Keywords

Jahn-Teller distortion
Band gap
Zero point energy
Correlation-consistent basis sets

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Cite this

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title = "Potential Energy Surfaces and Jahn - Teller Effect on CH4•••NO Complexes",

abstract = "The potential energy surface of the CH4¯NO van der Waals complexes was explored at the RCCSD(T)/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C3v configurations for the CH bonded and CH3 face complexes was analyzed. From this distortion, two A' and A'' adiabatic surfaces were considered. The estimated zero point energy of Cs configurations is above the barrier of the C3v ones. Therefore, the CH3 face complexes are dynamic Jahn-Teller systems. The D0 (140 cm−1 for A'' state and 100 cm−1 for A') values obtained are in good agreement with the experimental values (103± 2 cm−1) recently reported. ",

keywords = "Jahn-Teller distortion, Band gap, Zero point energy, Correlation-consistent basis sets",

author = "Rachel Crespo-Otero and Reynier Suard{\'i}az and Montero, {Luis Alberto} and {Garcia de la Vega}, {Jos{\'e} Manuel}",

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T1 - Potential Energy Surfaces and Jahn - Teller Effect on CH4•••NO Complexes

AU - Crespo-Otero, Rachel

AU - Suardíaz, Reynier

AU - Montero, Luis Alberto

AU - Garcia de la Vega, José Manuel

PY - 2007/9/14

Y1 - 2007/9/14

N2 - The potential energy surface of the CH4¯NO van der Waals complexes was explored at the RCCSD(T)/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C3v configurations for the CH bonded and CH3 face complexes was analyzed. From this distortion, two A' and A'' adiabatic surfaces were considered. The estimated zero point energy of Cs configurations is above the barrier of the C3v ones. Therefore, the CH3 face complexes are dynamic Jahn-Teller systems. The D0 (140 cm−1 for A'' state and 100 cm−1 for A') values obtained are in good agreement with the experimental values (103± 2 cm−1) recently reported.

AB - The potential energy surface of the CH4¯NO van der Waals complexes was explored at the RCCSD(T)/aug-cc-pVTZ level including the full counterpoise correction to the basis set superposition error. The Jahn-Teller distortion of the C3v configurations for the CH bonded and CH3 face complexes was analyzed. From this distortion, two A' and A'' adiabatic surfaces were considered. The estimated zero point energy of Cs configurations is above the barrier of the C3v ones. Therefore, the CH3 face complexes are dynamic Jahn-Teller systems. The D0 (140 cm−1 for A'' state and 100 cm−1 for A') values obtained are in good agreement with the experimental values (103± 2 cm−1) recently reported.

KW - Jahn-Teller distortion

KW - Band gap

KW - Zero point energy

KW - Correlation-consistent basis sets

U2 - 10.1063/1.2752805

DO - 10.1063/1.2752805

M3 - Article (Academic Journal)

SN - 0021-9606

VL - 127

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 10

M1 - 104305

ER -