Abstract
The ground state geometries of small anionic Ag−n(n=2–9) clusters were determined in the framework of the Hartree–Fock procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried out in order to determine the ground state energies of anionic and neutral species as well as of excited states of the latter in the geometries of the former. The calculated vertical detachment and excitation energies account for the observed photodetachment spectroscopic patterns and permit an assignment of the cluster geometries. Structural and electronic properties of small Ia and Ib anionic clusters are compared.
Bibliography
BonaÄiÄ-Koutecký, V., ÄeÅ¡piva, L., Fantucci, P., Pittner, J., & Koutecký, J. (1994). Effective core potential-configuration interaction study of electronic structure and geometry of small anionic Agn clusters: Predictions and interpretation of photodetachment spectra. The Journal of Chemical Physics, 100(1), 490â506.
References
44
Referenced
123
{'key': '2024020710310003500_r1'}10.1007/BF01426944/ Z. Phys. D (1989)10.1016/0009-2614(87)80548-1/ Chem. Phys. Lett. (1987){'key': '2024020710310003500_r4'}10.1063/1.459475/ J. Chem. Phys. (1990)10.1063/1.451630/ J. Chem. Phys. (1986)10.1063/1.452170/ J. Chem. Phys. (1987)10.1063/1.456861/ J. Chem. Phys. (1989){'key': '2024020710310003500_r8a'}{'key': '2024020710310003500_r9'}{'key': '2024020710310003500_r10'}10.1039/FT9908602483/ J. Chem. Soc. Faraday Trans. (1990)10.1039/DC9888600197/ Faraday Discuss. Chem. Soc. (1988)10.1007/BF00348330/ Appl. Phys. A (1992)10.1063/1.454575/ J. Chem. Phys. (1988)10.1063/1.461927/ J. Chem. Phys. (1992)10.1021/cr00005a016/ Chem. Rev. (1991)10.1063/1.456862/ J. Chem. Phys. (1989)10.1063/1.458766/ J. Chem. Phys. (1990){'key': '2024020710310003500_r18'}10.1063/1.459738/ J. Chem. Phys. (1991)10.1063/1.462062/ J. Chem. Phys. (1992)10.1016/0009-2614(87)80618-8/ Chem. Phys. Lett. (1987)10.1021/ja00234a024/ J. Am. Chem. Soc. (1988)10.1016/0009-2614(87)85171-0/ Chem. Phys. Lett. (1987)10.1063/1.462980/ J. Chem. Phys. (1992)10.1016/0009-2614(90)85361-F/ Chem. Phys. Lett. (1990)10.1021/j100377a010/ J. Phys. Chem. (1990)10.1063/1.459343/ J. Chem. Phys. (1990)10.1063/1.454272/ J. Chem. Phys. (1988)10.1016/0009-2614(89)87088-5/ Chem. Phys. Lett. (1989)10.1063/1.456999/ J. Chem. Phys. (1989)10.1016/0009-2614(91)90257-A/ Chem. Phys. Lett. (1991)10.1063/1.459378/ J. Chem. Phys. (1990)10.1063/1.459004/ J. Chem. Phys. (1990)10.1063/1.464552/ J. Chem. Phys. (1993)10.1063/1.555735/ J. Phys. Chem. Ref. Data. (1985)10.1063/1.459272/ J. Chem. Phys. (1990)10.1007/BF01112848/ Theor. Chim. Acta (1991)10.1063/1.448975/ J. Chem. Phys. (1985)10.1007/BF00526413/ Theor. Chim. Acta (1987)10.1063/1.454526/ J. Chem. Phys. (1988){'key': '2024020710310003500_r39'}{'key': '2024020710310003500_r40'}
Dates
| Type | When |
|---|---|
| Created | 23 years ago (July 26, 2002, 8:12 a.m.) |
| Deposited | 1 year, 6 months ago (Feb. 7, 2024, 11:21 a.m.) |
| Indexed | 3 months, 1 week ago (May 12, 2025, 6:43 a.m.) |
| Issued | 31 years, 7 months ago (Jan. 1, 1994) |
| Published | 31 years, 7 months ago (Jan. 1, 1994) |
| Published Print | 31 years, 7 months ago (Jan. 1, 1994) |
@article{Bona_i_Kouteck__1994, title={Effective core potential-configuration interaction study of electronic structure and geometry of small anionic Agn clusters: Predictions and interpretation of photodetachment spectra}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466964}, DOI={10.1063/1.466964}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bonačić-Koutecký, V. and Češpiva, L. and Fantucci, P. and Pittner, J. and Koutecký, J.}, year={1994}, month=jan, pages={490–506} }