New developments in Monte Carlo/quantum mechanics methodology.: The solvatochromism of β-carotene in different solvents

被引:65
作者
Canuto, S [1 ]
Coutinho, K [1 ]
Trzesniak, D [1 ]
机构
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
来源
ADVANCES IN QUANTUM CHEMISTRY, VOL 41: A TRIBUTE TO THE LIFE AND WORK OF PER-OLOV LOWDIN | 2002年 / 41卷
关键词
D O I
10.1016/S0065-3276(02)41052-0
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:161 / 183
页数:23
相关论文
共 70 条
[1]  
Abe T, 1998, J PHYS ORG CHEM, V11, P193, DOI 10.1002/(SICI)1099-1395(199803)11:3<193::AID-POC989>3.0.CO
[2]  
2-U
[3]  
Allen M. P., 1987, COMPUTER SIMULATIONS, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[4]   THEORY OF SOLVENT EFFECTS ON THE VISIBLE ABSORPTION-SPECTRUM OF BETA-CAROTENE BY A LATTICE-FILLED CAVITY MODEL [J].
APPLEQUIST, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (09) :3539-3545
[5]   Hybrid models for combined quantum mechanical and molecular mechanical approaches [J].
Bakowies, D ;
Thiel, W .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (25) :10580-10594
[6]   Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems [J].
Baldridge, KK ;
Jonas, V ;
Bain, AD .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (17) :7519-7529
[7]   Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level [J].
Baldridge, KK ;
Jonas, V .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (17) :7511-7518
[8]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[9]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[10]   SOLVENT EFFECTS ON OPTICAL-ABSORPTION SPECTRA - THE 1A1-]1A2 TRANSITION OF FORMALDEHYDE IN WATER [J].
BLAIR, JT ;
KROGHJESPERSEN, K ;
LEVY, RM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (18) :6948-6956