The rotational spectroscopy of dichloromethane (CH235Cl2) in the ground state and ν4 vibrationally excited state from 11 to 750 GHz

Manamu Kobayashi; Kaori Kobayashi; Brian J. Esselman; R. Claude Woods; Robert J. McMahon; Satoshi Yamamoto; Hiroyuki Ozeki

doi:10.1016/j.jms.2024.111982

The rotational spectroscopy of dichloromethane (CH235Cl2) in the ground state and ν4 vibrationally excited state from 11 to 750 GHz

Manamu Kobayashi, Kaori Kobayashi, Brian J. Esselman, R. Claude Woods, Robert J. McMahon, Satoshi Yamamoto, Hiroyuki Ozeki

Program of Physics

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

Abstract

The rotational spectrum of dichloromethane (methylene chloride, CH2Cl2) was measured with near-continuous frequency coverage from 29 to 750 GHz with 50 kHz resolution, with additional transitions around 11 GHz with 20 kHz resolution. The rest frequencies of transitions for both the vibrational ground state and first fundamental ν4 are observed, measured, and least-squares fit. Transitions for both of these vibrational states are modeled with partial octic, distorted rotor A- and S-reduced Hamiltonians in the Ir representation with nuclear quadrupole coupling. Computed spectroscopic constants at the B3LYP/6–311+G(2d,p) level are compared to their corresponding experimental values. The partition function of dichloromethane is updated.

Original language	English
Journal	Journal of Molecular Spectroscopy
Volume	407
DOIs	https://doi.org/10.1016/j.jms.2024.111982
State	Published - 2025/01

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10.1016/j.jms.2024.111982

Cite this

@article{5ab461c3c5c84ba0a669f117b59142dc,

title = "The rotational spectroscopy of dichloromethane (CH235Cl2) in the ground state and ν4 vibrationally excited state from 11 to 750 GHz",

abstract = "The rotational spectrum of dichloromethane (methylene chloride, CH2Cl2) was measured with near-continuous frequency coverage from 29 to 750 GHz with 50 kHz resolution, with additional transitions around 11 GHz with 20 kHz resolution. The rest frequencies of transitions for both the vibrational ground state and first fundamental ν4 are observed, measured, and least-squares fit. Transitions for both of these vibrational states are modeled with partial octic, distorted rotor A- and S-reduced Hamiltonians in the Ir representation with nuclear quadrupole coupling. Computed spectroscopic constants at the B3LYP/6–311+G(2d,p) level are compared to their corresponding experimental values. The partition function of dichloromethane is updated.",

keywords = "CH2Cl2, Dichloromethane, Hyperfine structure, Methylene chloride, Rotational spectroscopy",

author = "Manamu Kobayashi and Kaori Kobayashi and Esselman, {Brian J.} and Woods, {R. Claude} and McMahon, {Robert J.} and Satoshi Yamamoto and Hiroyuki Ozeki",

year = "2025",

month = jan,

doi = "10.1016/j.jms.2024.111982",

language = "英語",

volume = "407",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - The rotational spectroscopy of dichloromethane (CH235Cl2) in the ground state and ν4 vibrationally excited state from 11 to 750 GHz

AU - Kobayashi, Manamu

AU - Kobayashi, Kaori

AU - Esselman, Brian J.

AU - Woods, R. Claude

AU - McMahon, Robert J.

AU - Yamamoto, Satoshi

AU - Ozeki, Hiroyuki

PY - 2025/1

Y1 - 2025/1

N2 - The rotational spectrum of dichloromethane (methylene chloride, CH2Cl2) was measured with near-continuous frequency coverage from 29 to 750 GHz with 50 kHz resolution, with additional transitions around 11 GHz with 20 kHz resolution. The rest frequencies of transitions for both the vibrational ground state and first fundamental ν4 are observed, measured, and least-squares fit. Transitions for both of these vibrational states are modeled with partial octic, distorted rotor A- and S-reduced Hamiltonians in the Ir representation with nuclear quadrupole coupling. Computed spectroscopic constants at the B3LYP/6–311+G(2d,p) level are compared to their corresponding experimental values. The partition function of dichloromethane is updated.

AB - The rotational spectrum of dichloromethane (methylene chloride, CH2Cl2) was measured with near-continuous frequency coverage from 29 to 750 GHz with 50 kHz resolution, with additional transitions around 11 GHz with 20 kHz resolution. The rest frequencies of transitions for both the vibrational ground state and first fundamental ν4 are observed, measured, and least-squares fit. Transitions for both of these vibrational states are modeled with partial octic, distorted rotor A- and S-reduced Hamiltonians in the Ir representation with nuclear quadrupole coupling. Computed spectroscopic constants at the B3LYP/6–311+G(2d,p) level are compared to their corresponding experimental values. The partition function of dichloromethane is updated.

KW - CH2Cl2

KW - Dichloromethane

KW - Hyperfine structure

KW - Methylene chloride

KW - Rotational spectroscopy

UR - https://www.mendeley.com/catalogue/8629223a-e044-3eec-b1e4-005590746546/

U2 - 10.1016/j.jms.2024.111982

DO - 10.1016/j.jms.2024.111982

M3 - 学術論文

SN - 0022-2852

VL - 407

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

ER -