Abstract:Path integral molecular dynamics (PIMD) simulations for C 6 H 6 , C 6 D 6 , and C 6 T 6 have been carried out to directly estimate the distribution of projected C−H(D,T) bond lengths onto the principal axis plane. The average values of raw C−H(D,T) bond lengths obtained from PIMD simulations are in the order of ⟨R C−H ⟩ > ⟨R C−D ⟩ > ⟨R C−T ⟩ due to the anharmonicity of the potential energy curve. However, the projected C−H(D,T) bond lengths are almost the same as those reported by Hirano et al. [J . Mol. Struc… Show more
“…For example, several groups and we have reported that NQEs of hydrogen nuclei enhance the hydrogen bond strength and facilitate proton transfer reactions. [19][20][21][22][23][24] Furthermore, we have also demonstrated that considering the NQEs is indispensable for the analysis of the H/D isotope effects. 24 The NQEs of heavier atoms, such as carbon, have not been focused because their nuclei are much heavier than electrons.…”
Section: Introductionmentioning
confidence: 85%
“…[19][20][21][22][23][24] Furthermore, we have also demonstrated that considering the NQEs is indispensable for the analysis of the H/D isotope effects. 24 The NQEs of heavier atoms, such as carbon, have not been focused because their nuclei are much heavier than electrons. However, several recent studies have pointed out that the NQEs are also important when calculating the electronic structures of carbon atoms.…”
Section: Introductionmentioning
confidence: 85%
“…Although aromatic rings tend to become flat and are considered rigid, recent theoretical studies have revealed that even the C 6 -ring framework of benzene is not rigid but highly flexible. [11][12][13] Thus, several groups have analyzed the aromaticity of molecule, taking thermal fluctuations into account with molecular dynamics (MD) simulations. Cysewski suggested that structural distortions arising from the normal mode may have an impact on the delocalization of p electrons in benzene, even at room temperature.…”
A path integral molecular dynamics simulation was employed to investigate the aromaticity of benzene. The results indicated that nuclear quantum fluctuations influence bond distances, reducing aromaticity due to changes in specific vibrational modes.
“…For example, several groups and we have reported that NQEs of hydrogen nuclei enhance the hydrogen bond strength and facilitate proton transfer reactions. [19][20][21][22][23][24] Furthermore, we have also demonstrated that considering the NQEs is indispensable for the analysis of the H/D isotope effects. 24 The NQEs of heavier atoms, such as carbon, have not been focused because their nuclei are much heavier than electrons.…”
Section: Introductionmentioning
confidence: 85%
“…[19][20][21][22][23][24] Furthermore, we have also demonstrated that considering the NQEs is indispensable for the analysis of the H/D isotope effects. 24 The NQEs of heavier atoms, such as carbon, have not been focused because their nuclei are much heavier than electrons. However, several recent studies have pointed out that the NQEs are also important when calculating the electronic structures of carbon atoms.…”
Section: Introductionmentioning
confidence: 85%
“…Although aromatic rings tend to become flat and are considered rigid, recent theoretical studies have revealed that even the C 6 -ring framework of benzene is not rigid but highly flexible. [11][12][13] Thus, several groups have analyzed the aromaticity of molecule, taking thermal fluctuations into account with molecular dynamics (MD) simulations. Cysewski suggested that structural distortions arising from the normal mode may have an impact on the delocalization of p electrons in benzene, even at room temperature.…”
A path integral molecular dynamics simulation was employed to investigate the aromaticity of benzene. The results indicated that nuclear quantum fluctuations influence bond distances, reducing aromaticity due to changes in specific vibrational modes.
For X̃ 2Σ+ MgOH, we have calculated the 3D potential energy surface (PES) at the MR-SDCI+Q/[cc-pCV5Z (Mg), aug-cc-pV5Z (O), cc-pV5Z (H)] level and derived the vibrational properties from there using the discrete variable representation (DVR) method.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.