THE VIBRATION SPECTRUM OF H-3+ - A PNO-CI ABINITIO POTENTIAL-ENERGY SURFACE AND ITS ANALYTICAL REPRESENTATION

被引:51
作者
BURTON, PG [1 ]
VONNAGYFELSOBUKI, E [1 ]
DOHERTY, G [1 ]
HAMILTON, M [1 ]
机构
[1] UNIV WOLLONGONG,DEPT MATH,WOLLONGONG,NSW 2500,AUSTRALIA
关键词
D O I
10.1080/00268978500101521
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
引用
收藏
页码:527 / 548
页数:22
相关论文
共 59 条
[1]   PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].
AHLRICHS, R ;
LISCHKA, H ;
STAEMMLER, V ;
KUTZELNIGG, W .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234
[2]   THEORETICAL-STUDY OF H5+ SYSTEM [J].
AHLRICHS, R .
THEORETICA CHIMICA ACTA, 1975, 39 (02) :149-160
[3]   DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS [J].
AHLRICHS, R ;
DRIESSLER, F .
THEORETICA CHIMICA ACTA, 1975, 36 (04) :275-287
[4]  
[Anonymous], COMMUNICATION
[5]   AVOIDED INTERSECTION OF POTENTIAL-ENERGY SURFACES - (H+ + H2, H + H+/2) SYSTEM [J].
BAUSCHLI.CW ;
ONEIL, SV ;
PRESTON, RK ;
SCHAEFER, HF ;
BENDER, CF .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (03) :1286-1292
[6]   POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .5. RADII OF CONVERGENCE FOR NON-DUNHAM SERIES [J].
BECKEL, CL .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :4319-4320
[7]   POWER-SERIES EXPANSIONS OF VIBRATIONAL POTENTIALS .4. RADII OF CONVERGENCE [J].
BECKEL, CL ;
ENGELKE, R .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :5199-&
[8]   SINGLE-CENTER CONFIGURATION-INTERACTION CALCULATIONS ON GROUND STATE OF H3+ [J].
BORKMAN, RF .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (08) :3153-&
[9]   ON ELECTRONIC ENERGY OF A 1-ELECTRON DIATOMIC MOLECULE NEAR UNITED ATOM [J].
BROWN, WB ;
STEINER, E .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (10) :3934-&
[10]   BASIS SET REFINEMENT IN THEORETICAL MODELING OF MOLECULAR ELECTRONIC-STRUCTURES [J].
BURTON, PG ;
GRAY, PD ;
SENFF, UE .
MOLECULAR PHYSICS, 1982, 47 (04) :785-809