ANALYTIC 2ND DERIVATIVES FOR RENNER-TELLER POTENTIAL-ENERGY SURFACES - EXAMPLES OF THE 5 DISTINCT CASES

被引：113

作者：

LEE, TJ

FOX, DJ

SCHAEFER, HF

PITZER, RM

机构：

[1] UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA

[2] OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 01期

关键词：

D O I：

10.1063/1.447313

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：356 / 361

页数：6

相关论文

共 28 条

[1] [Anonymous], 1976, MOL SPECTROSCOPY MOD
[2] EFFECTS OF BASIS SET AND CONFIGURATION INTERACTION ON PREDICTED GEOMETRIES OF AH2 MOLECULES
BELL, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (07) : 3014 - 3024
[3] SINGLET AND TRIPLET ENERGY SURFACES OF NIH2
BLOMBERG, MRA
SIEGBAHN, PEM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (09) : 5682 - 5692
[4] BROWN JM, 1983, ADV CHEM PHYS, V52, P117
[5] GAS-PHASE STRUCTURE OF TRANSITION-METAL DIHYDRIDES
DEMUYNCK, J
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 311 - 315
[6] THE ELECTRONIC ABSORPTION SPECTRA OF NH2 AND ND2
DRESSLER, K
RAMSAY, DA
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1959, 251 (1002) : 553 - &
[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[9] Fox D. M., UNPUB
[10] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS
HAY, PJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) : 4377 - 4384