지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록· 키워드
오류제보하기
Hydrogen bihalide anions, XHX<SUP>−</SUP> (X = F, Cl, and Br) have been studied by high level ab initio methods to determine the molecular structure, vibrational frequencies, and energetics of the anions. All bihalide anions are found to be of linear and symmetric structures, and the calculated bond lengths are consistent with experimental data. The harmonic frequencies exhibit large deviations from the experimental frequencies, suggesting the vibrations of these anions are very anharmonic. Two different approaches, the VSCF and VPT2 methods, are employed to calculate the anharmonic frequencies, and the results are compared with the experimental frequencies. While the ν₁ and ν₂ frequencies are in reasonable agreement with the experimental values, the ν₃ and ν₁ + ν₃ frequencies still exhibit large deviations. The hydrogen-bond energies and enthalpies are calculated at various levels including the W1BD and G4 composite methods. The hydrogen-bond enthalpies calculated are in good agreement with the experimental values.
목차
ABSTRACT
INTRODUCTION
COMPUTATIONAL
RESULTS AND DISCUSSION
CONCLUSION
REFERENCES
참고문헌 (0)
참고문헌 신청함께 읽어보면 좋을 논문
논문 유사도에 따라 DBpia 가 추천하는 논문입니다. 함께 보면 좋을 연관 논문을 확인해보세요!
-
비조화진동 파동함수를 이용한 Morse형 분자의 진동에너지 전이에 대한 연구
대한화학회지
2015 .08
-
Review of Hydrogen Gas Sensors for Future Hydrogen Mobility Infrastructure
Applied Science and Convergence Technology
2022 .07
-
Theoretical Researches of Kinetics and Anharmonic Effect for the Reactions Related to NO in the Ozone Denitration Process
대한화학회지
2021 .06
-
A DFT Study of the Intramolecular Hydrogen Bonding of Alanine and Its Effects on Ionization Energies
대한화학회지
2015 .12
-
Counter anion effects in anion exchange membrane-fabricated non-aqueous vanadium redox flow battery
분석과학
2015 .10
-
Measurement Hydrogen Permeability of Polymers used in Hydrogen Fueling Station
한국진공학회 학술발표회초록집
2020 .02
-
The Theoretical Calculations of Kinetic and Thermodynamics Parameters and Anharmonic Correction for the Related Reactions of NO₃
대한화학회지
2021 .12
-
확산 모형을 이용한 수송용 수소 수요 예측 및 CO₂ 저감 효과 분석
한국기후변화학회지
2021 .10
-
Temperature-Dependence Study on the Hydrogen Transport Properties of Polymers Used for Hydrogen Infrastructure
Applied Science and Convergence Technology
2021 .11
-
수소 발생용 MoS2/Carbon cloth 전극 개발 및 수소 생산 특성 평가
한국대기환경학회 학술대회논문집
2018 .10
-
Hydrogen Treatment Protects against Cell Death and Senescence Induced by Oxidative Damage
Journal of Microbiology and Biotechnology
2017 .01
-
부생수소 활용을 통한 온실가스 감축량 산정방법론 연구
한국기후변화학회지
2023 .12
-
비조화 진동자 진동에너지 계산에 적합한 DVR 계산 변수 결정
대한화학회지
2016 .06
-
Novel biological monitoring methods for hydrogen fluoride and hydrogen cyanide exposure
한국분석과학회 학술대회
2016 .05
-
Measurement of hydrogen permeability of polymer using differential pressure method
한국진공학회 학술발표회초록집
2019 .08
-
수소 저장용기의 수소투과 배리어 코팅 기술
진공이야기
2020 .07
-
수소제조시설에서 수소 제조시 블루수소 생산 기술의 온실가스 감축 방법론 개발을 위한 유사사례 분석 연구
한국기후변화학회지
2024 .10
-
Real-time hydrogen mud logging during the Wenchuan earthquake fault scientific drilling project (WFSD), holes 2 and 3 in SW China
Geosciences Journal
2018 .01
-
SKEW(β1+υβ2+νβ3+υνβ4+ν2β5+υν2β6)-CONSTACYCLIC CODES OVER Fq+υFq+νFq+υνFq+ν2Fq+υν2Fq
Proceedings of the Jangjeon Mathematical Society
2020 .01
-
Ab Initio Studies of Structure, Electronic and Optical Properties of Sn-doped Hematite
한국자기학회 학술연구발표회 논문개요집
2016 .05
이 논문의 저자 정보
최근 본 자료
댓글(0)
0