Dissociation of NH3 to NH2+H
McCarthy, M. I. ; Rosmus, P. ; Werner, H.-J. ; Botschwina, P. ; Vaida, V.
College Park, Md. : American Institute of Physics (AIP)
Published 1987
College Park, Md. : American Institute of Physics (AIP)
Published 1987
| ISSN: |
1089-7690
|
|---|---|
| Source: |
AIP Digital Archive
|
| Topics: |
Physics
Chemistry and Pharmacology
|
| Notes: |
Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces.
|
| Type of Medium: |
Electronic Resource
|
| URL: |
| _version_ | 1798289754979041280 |
|---|---|
| autor | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| autorsonst | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| book_url | http://dx.doi.org/10.1063/1.452417 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218928505 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 1987 |
| publikationsjahr_facette | 1987 |
| publikationsjahr_intervall | 8014:1985-1989 |
| publikationsjahr_sort | 1987 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 86 (1987), S. 6693-6700 |
| search_space | articles |
| shingle_author_1 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| shingle_author_2 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| shingle_author_3 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| shingle_author_4 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. |
| shingle_catch_all_1 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. Dissociation of NH3 to NH2+H Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. Dissociation of NH3 to NH2+H Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. Dissociation of NH3 to NH2+H Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | McCarthy, M. I. Rosmus, P. Werner, H.-J. Botschwina, P. Vaida, V. Dissociation of NH3 to NH2+H Potential energy, dipole moment, and electronic transition moment surfaces for the lowest dissociative pathways of the singlet X˜ and A˜ states of NH3 yielding NH2 (X˜ 2B1,A˜ 2A1) +H(2S) products have been calculated using complete active space MCSCF ab initio wave functions. The A˜ state dissociation proceeds via a minimum barrier at the following planar geometry: αHNH =113°, rNH =1.042 A(ring) (in the NH2 fragment), and RNH =1.323 A(ring) (in the dissociation coordinate). The barrier height is calculated to be 3226 cm−1 with an expected accuracy of about 300 cm−1. The barrier height increases with increasing out-of-plane angle. Close to the barrier there are strong variations of the shapes of the dipole moment and transition moment surfaces. The minimum energy path through the X˜–A˜ conical intersection follows planar geometries. Along this pathway the angle αHNH decreases, but the distance rNH in the NH2 fragment hardly changes. The crossing distance RcNH of the X˜ and A˜ states in planar structures depends strongly on αHNH and varies from about 1.68 A(ring) (60°) to infinity (180°). The photodissociation process NH3(A˜) →NH2(X˜ 2B1) +H(2S) is discussed on the basis of the calculated potential energy surfaces. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Dissociation of NH3 to NH2+H |
| shingle_title_2 | Dissociation of NH3 to NH2+H |
| shingle_title_3 | Dissociation of NH3 to NH2+H |
| shingle_title_4 | Dissociation of NH3 to NH2+H |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:52.689Z |
| titel | Dissociation of NH3 to NH2+H |
| titel_suche | Dissociation of NH3 to NH2+H |
| topic | U V |
| uid | nat_lic_papers_NLZ218928505 |