SPECTROSCOPIC PROPERTIES OF LOW-LYING ELECTRONIC STATES OF AU2

被引：42

作者：

DAS, KK

BALASUBRAMANIAN, K

机构：

[1] Department of Chemistry, Arizona State University, Tempe

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1990年 / 140卷 / 02期

关键词：

D O I：

10.1016/0022-2852(90)90141-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Complete active space MCSCF (CASSCF)/first-order configuration interaction (FOCI)/multireference singles + doubles CI (MRSDCI)/relativistic CI (RCI) calculations are carried out on 24 electronic states of Au2. The potential energy surfaces of these states are reported. These calculations facilitate the assignments of two known bands and predict a number of electronic transitions which are yet to be observed. The spin-orbit splitting of many of these electronic states is found to be significantly large. © 1990.

引用

页码：280 / 294

页数：15

共 32 条

[1] ROTATIONAL ANALYSIS OF BANDS OF GASEOUS AU2 MOLECULE
AMES, LL
BARROW, RF
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1967, 63 (529P): : 39 - &
[2] [Anonymous], 1971, ATOMIC ENERGY LEVELS
[3] ELECTRONIC-STRUCTURE OF COINAGE METAL-CLUSTERS
BALASUBRAMANIAN, K
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1989, 61 : 291 - 313
[4] RELATIVITY AND CHEMICAL BONDING
BALASUBRAMANIAN, K
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (18) : 6585 - 6596
[5] BALASUBRAMANIAN K, 1986, CHEM PHYS LETT, V127, P585, DOI 10.1016/0009-2614(86)80613-3
[6] THE IONIZATION-POTENTIALS OF AG-1-4 AND AU-1-4 AND BINDING-ENERGIES OF AG-1-4, AU-1-4, AG-1-4 AND AU-1-4+
BALASUBRAMANIAN, K
FENG, PY
[J]. CHEMICAL PHYSICS LETTERS, 1989, 159 (5-6) : 452 - 458
[7] RELATIVISTIC CONFIGURATION-INTERACTION CALCULATIONS FOR POLYATOMICS - APPLICATIONS TO PBH2, SNH2, AND GEH2
BALASUBRAMANIAN, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) : 5731 - 5738
[8] ELECTRONIC STATES AND POTENTIAL-ENERGY SURFACES OF GOLD AND SILVER TRIMERS
BALASUBRAMANIAN, K
LIAO, MZ
[J]. CHEMICAL PHYSICS, 1988, 127 (1-3) : 313 - 324
[9] CASSCF/CL CALCULATIONS OF LOW-LYING STATES AND POTENTIAL-ENERGY SURFACES OF AU3
BALASUBRAMANIAN, K
LIAO, MZ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) : 5587 - 5590
[10] BASCH H, 1980, S FARADAY SOC, V14, P149

← 1 2 3 4 →