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The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Potential energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters (Re, e, ee, D0, De, Be and e) are evaluated using the PEC of AsCl. Spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schrdinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.
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Keywords:
- AsCl /
- potential energy function /
- spectroscopic parameter
[1] Basco N, Yee K K 1967 J. Chem. Commun. 1255
[2] Kruse H, Winter R, Fink E H, Wildt J, Zabel F 1984 Chem. Phys. Lett. 111 100
[3] David R Urban, Jennifer Wilcox 2006 J. Phys. Chem. 110 5847
[4] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[5] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[6] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[7] Dunning T H, Jr 1989 J. Chem. Phys. 90 1007
[8] Zhu Z H 2007 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 2007 原子分子反应静力学 (北京: 科学出版社) 第39页]
[9] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G., Hrenar T, Knizia G., Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs
[10] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 861
[11] Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual Molcas Version 7.4 (Lund: Lund University)
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[1] Basco N, Yee K K 1967 J. Chem. Commun. 1255
[2] Kruse H, Winter R, Fink E H, Wildt J, Zabel F 1984 Chem. Phys. Lett. 111 100
[3] David R Urban, Jennifer Wilcox 2006 J. Phys. Chem. 110 5847
[4] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[5] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[6] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[7] Dunning T H, Jr 1989 J. Chem. Phys. 90 1007
[8] Zhu Z H 2007 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 2007 原子分子反应静力学 (北京: 科学出版社) 第39页]
[9] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G., Hrenar T, Knizia G., Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs
[10] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 861
[11] Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual Molcas Version 7.4 (Lund: Lund University)
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