Globally Accurate Potential Energy Surface for BH2+2(13A') Using the Switching Function Formalism
A great number of ab initio energy points are calculated using the aug-cc-pV(Q,5)Z basis sets at the multireference configuration interaction level and extrapolated to the complete basis set limit. An exact three-dimensional potential energy surface of the ground-state BH2+ is obtained. A switching function is developed to model the transition of B+(3P) to B+(1S) to guarantee the reliable behavior at B+(3P) + H2(X1∑g+) and BH+(X2∑+) + H(2S) dissociation limits. The various topographic features of the new global potential energy surface are discussed in detail, showing a good agreement with the previous results from the theory. The quasi-classical trajectory method is utilized to calculate the integral cross sections of the B+(3P) + H2(X1∑g+) (v = 0, j = 0) → BH+(X2∑+) + H(2S) reaction, which can provide another support for reliability of the title potential energy surface.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2022 |
|---|---|
| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:126 |
|---|---|
| Enthalten in: |
The journal of physical chemistry. A - 126(2022), 1 vom: 13. Jan., Seite 53-60 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Chen, Jiaxin [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
|---|
| Anmerkungen: |
Date Revised 13.01.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
|---|
| doi: |
10.1021/acs.jpca.1c08974 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM335009417 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM335009417 | ||
| 003 | DE-627 | ||
| 005 | 20231225224914.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2022 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/acs.jpca.1c08974 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1116.xml |
| 035 | |a (DE-627)NLM335009417 | ||
| 035 | |a (NLM)34965124 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Chen, Jiaxin |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Globally Accurate Potential Energy Surface for BH2+2(13A') Using the Switching Function Formalism |
| 264 | 1 | |c 2022 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Revised 13.01.2022 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a A great number of ab initio energy points are calculated using the aug-cc-pV(Q,5)Z basis sets at the multireference configuration interaction level and extrapolated to the complete basis set limit. An exact three-dimensional potential energy surface of the ground-state BH2+ is obtained. A switching function is developed to model the transition of B+(3P) to B+(1S) to guarantee the reliable behavior at B+(3P) + H2(X1∑g+) and BH+(X2∑+) + H(2S) dissociation limits. The various topographic features of the new global potential energy surface are discussed in detail, showing a good agreement with the previous results from the theory. The quasi-classical trajectory method is utilized to calculate the integral cross sections of the B+(3P) + H2(X1∑g+) (v = 0, j = 0) → BH+(X2∑+) + H(2S) reaction, which can provide another support for reliability of the title potential energy surface | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Zhang, Chengyuan |e verfasserin |4 aut | |
| 700 | 1 | |a Lü, Yanling |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Hainan |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Yongqing |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of physical chemistry. A |d 1997 |g 126(2022), 1 vom: 13. Jan., Seite 53-60 |w (DE-627)NLM098261479 |x 1520-5215 |7 nnns |
| 773 | 1 | 8 | |g volume:126 |g year:2022 |g number:1 |g day:13 |g month:01 |g pages:53-60 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acs.jpca.1c08974 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 126 |j 2022 |e 1 |b 13 |c 01 |h 53-60 | ||