COMPUTED SELF-CONSISTENT FIELD AND SINGLES AND DOUBLES CONFIGURATION-INTERACTION SPECTROSCOPIC DATA AND DISSOCIATION-ENERGIES FOR THE DIATOMICS B-2, C-2, N-2, O-2, F2, CN, CP, CS, PN, SIC, SIN, SIO, SIP, AND THEIR IONS

被引:71
作者
MCLEAN, AD [1 ]
LIU, B [1 ]
CHANDLER, GS [1 ]
机构
[1] UNIV WESTERN AUSTRALIA,DEPT CHEM,NEDLANDS,WA 6009,AUSTRALIA
关键词
D O I
10.1063/1.463417
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Single configuration self-consistent field (SCF) calculations near the Hartree-Fock limit, and singles and doubles configuration-interaction (CI) (SDCI) calculations from this single SCF configuration have been performed for the ground and selected excited states of the molecules B2+, B2, C2+, C2, N2+, N2, O2+, O2, F2+, F2, CN, CN-, CP, CS, PN, SiC, SiC-, SiN, SiN-, SiO, and SiP. Potential energy curves, with Davidson corrections, have been obtained around equilibrium separations. Equilibrium bond lengths, vibrational energies, ionization potentials, and dissociation energies are reported.
引用
收藏
页码:8459 / 8464
页数:6
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