Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia
Rosmus, P. ; Botschwina, P. ; Werner, H.-J. ; Vaida, V. ; Engelking, P. C. ; McCarthy, M. I.
College Park, Md. : American Institute of Physics (AIP)
Published 1987
College Park, Md. : American Institute of Physics (AIP)
Published 1987
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data.
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| Type of Medium: |
Electronic Resource
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| URL: |
| _version_ | 1798289754971701249 |
|---|---|
| autor | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| autorsonst | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| book_url | http://dx.doi.org/10.1063/1.452416 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218928491 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data. |
| 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. 6677-6692 |
| search_space | articles |
| shingle_author_1 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| shingle_author_2 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| shingle_author_3 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| shingle_author_4 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. |
| shingle_catch_all_1 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Rosmus, P. Botschwina, P. Werner, H.-J. Vaida, V. Engelking, P. C. McCarthy, M. I. Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia Potential energy, electric dipole moment, and electronic transition moment surfaces have been calculated for the A and X states of NH3 from CASSCF and CEPA electronic wave functions. Anharmonic vibrational term values, Franck–Condon factors, and A–X radiative transition probabilities for the symmetric stretching and bending modes of NH3 and ND3 have been evaluated. The theoretical absorption spectra at room and low temperatures agree well with experimental data. The symmetric stretching mode in the A state has only small intensities in the A–X absorption spectrum. Emission rates from various initial vibronic levels of the A state are given. The ab initio electric dipole moment surfaces for the ground state of NH3 have been used to compute transition moments, which are in good agreement with experimental data. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| shingle_title_2 | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| shingle_title_3 | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| shingle_title_4 | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:52.689Z |
| titel | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| titel_suche | Theoretical A 1A‘2–X 1A1 absorption and emission spectrum of ammonia |
| topic | U V |
| uid | nat_lic_papers_NLZ218928491 |