Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches
Vibrational spectroscopy enables critical insight into the structural and dynamic properties of molecules. Presently, the majority of theoretical approaches to spectroscopy employ wavefunction-based ab initio or density functional methods that rely on the harmonic approximation. This approximation b...
Gespeichert in:
| Hauptverfasser: | , , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
20 February 2024
|
| In: |
Journal of computational chemistry
Year: 2024, Jahrgang: 45, Heft: 16, Pages: 1352-1363 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27333 |
| Online-Zugang: | Verlag, kostenfrei, Volltext: https://doi.org/10.1002/jcc.27333 Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27333 
|
| Verfasserangaben: | Prajay Patel, Joseph Chung, Max Aksel Bowman, Inga Ulusoy, Angela K. Wilson |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1917498551 | ||
| 003 | DE-627 | ||
| 005 | 20250716232554.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 250218s2024 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1002/jcc.27333 |2 doi | |
| 035 | |a (DE-627)1917498551 | ||
| 035 | |a (DE-599)KXP1917498551 | ||
| 035 | |a (OCoLC)1528019368 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Patel, Prajay |e VerfasserIn |0 (DE-588)1356731112 |0 (DE-627)1917500556 |4 aut | |
| 245 | 1 | 0 | |a Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches |c Prajay Patel, Joseph Chung, Max Aksel Bowman, Inga Ulusoy, Angela K. Wilson |
| 264 | 1 | |c 20 February 2024 | |
| 300 | |a 12 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 18.02.2025 | ||
| 520 | |a Vibrational spectroscopy enables critical insight into the structural and dynamic properties of molecules. Presently, the majority of theoretical approaches to spectroscopy employ wavefunction-based ab initio or density functional methods that rely on the harmonic approximation. This approximation breaks down for large molecules with strongly anharmonic bonds or for molecules with large internuclear separations. An alternative to these methods involves generating molecular anharmonic potential energy surfaces (potentials) and using them to extrapolate the vibrational frequencies. This study examines the efficacy of density functional theory (DFT) and the correlation consistent Composite Approach (ccCA) in generating anharmonic frequencies from potentials of small main group molecules. Vibrational self-consistent field Theory (VSCF) and post-VSCF methods were used to calculate the fundamental frequencies of these molecules from their potentials. Functional choice, basis set selection, and mode-coupling are also examined as factors in influencing accuracy. The absolute deviations for the calculated frequencies using potentials at the ccCA level of theory were lower than the potentials at the DFT level. With DFT resulting in bending modes that are better described than those of ccCA, a multilevel DFT:ccCA approach where DFT potentials are used for single vibrational mode potentials and ccCA is used for vibrational mode-mode couplings can be utilized for larger polyatomic systems. The frequencies obtained with this multilevel approach using VCIPSI-PT2 were closer to experimental frequencies than the scaled harmonic frequencies, indicating the success of utilizing post-VSCF methods to generate more accurate representations of computed infrared spectra. | ||
| 650 | 4 | |a DFT | |
| 650 | 4 | |a anharmonic | |
| 650 | 4 | |a ccCA | |
| 650 | 4 | |a composite | |
| 650 | 4 | |a harmonic | |
| 650 | 4 | |a potential energy surface | |
| 650 | 4 | |a VCIPSI-PT2 | |
| 650 | 4 | |a vibrational frequencies | |
| 650 | 4 | |a VSCF | |
| 700 | 1 | |a Chung, Joseph |e VerfasserIn |4 aut | |
| 700 | 1 | |a Bowman, Max Aksel |e VerfasserIn |4 aut | |
| 700 | 1 | |a Ulusoy, Inga |e VerfasserIn |0 (DE-588)141635592 |0 (DE-627)704029170 |0 (DE-576)325382808 |4 aut | |
| 700 | 1 | |a Wilson, Angela K. |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of computational chemistry |d New York, NY [u.a.] : Wiley, 1980 |g 45(2024), 16, Seite 1352-1363 |h Online-Ressource |w (DE-627)271177705 |w (DE-600)1479181-X |w (DE-576)078590248 |x 1096-987X |7 nnas |a Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches |
| 773 | 1 | 8 | |g volume:45 |g year:2024 |g number:16 |g pages:1352-1363 |g extent:12 |a Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches |
| 856 | 4 | 0 | |u https://doi.org/10.1002/jcc.27333 |x Verlag |x Resolving-System |z kostenfrei |3 Volltext |
| 856 | 4 | 0 | |u https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27333 |x Verlag |z kostenfrei |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20250218 | ||
| 993 | |a Article | ||
| 994 | |a 2024 | ||
| 998 | |g 141635592 |a Ulusoy, Inga |m 141635592:Ulusoy, Inga |d 700000 |d 708000 |e 700000PU141635592 |e 708000PU141635592 |k 0/700000/ |k 1/700000/708000/ |p 4 | ||
| 999 | |a KXP-PPN1917498551 |e 4665859639 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"language":["eng"],"recId":"1917498551","note":["Gesehen am 18.02.2025"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"person":[{"role":"aut","roleDisplay":"VerfasserIn","display":"Patel, Prajay","given":"Prajay","family":"Patel"},{"family":"Chung","given":"Joseph","display":"Chung, Joseph","roleDisplay":"VerfasserIn","role":"aut"},{"given":"Max Aksel","family":"Bowman","role":"aut","roleDisplay":"VerfasserIn","display":"Bowman, Max Aksel"},{"given":"Inga","family":"Ulusoy","role":"aut","display":"Ulusoy, Inga","roleDisplay":"VerfasserIn"},{"given":"Angela K.","family":"Wilson","role":"aut","display":"Wilson, Angela K.","roleDisplay":"VerfasserIn"}],"title":[{"title_sort":"Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches","title":"Potential energy surfaces and dynamic properties via ab initio composite and density functional approaches"}],"relHost":[{"title":[{"title_sort":"Journal of computational chemistry","title":"Journal of computational chemistry"}],"recId":"271177705","language":["eng"],"note":["Gesehen am 24.02.05"],"disp":"Potential energy surfaces and dynamic properties via ab initio composite and density functional approachesJournal of computational chemistry","type":{"media":"Online-Ressource","bibl":"periodical"},"part":{"year":"2024","pages":"1352-1363","issue":"16","text":"45(2024), 16, Seite 1352-1363","volume":"45","extent":"12"},"pubHistory":["1.1980 -"],"id":{"zdb":["1479181-X"],"eki":["271177705"],"doi":["10.1002/(ISSN)1096-987X"],"issn":["1096-987X"]},"origin":[{"publisherPlace":"New York, NY [u.a.]","dateIssuedDisp":"1980-","publisher":"Wiley","dateIssuedKey":"1980"}],"physDesc":[{"extent":"Online-Ressource"}]}],"physDesc":[{"extent":"12 S."}],"name":{"displayForm":["Prajay Patel, Joseph Chung, Max Aksel Bowman, Inga Ulusoy, Angela K. Wilson"]},"id":{"doi":["10.1002/jcc.27333"],"eki":["1917498551"]},"origin":[{"dateIssuedKey":"2024","dateIssuedDisp":"20 February 2024"}]} | ||
| SRT | |a PATELPRAJAPOTENTIALE2020 | ||